lithium;6-bromopyridine-2-carbonyl chloride;ethyl 6-(6-bromopyridine-2-carbonyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxylate;ethyl 5,6-dihydro-4H-thieno[3,2-d][1]benzazepine-2-carboxylate;ethyl 6-[6-(6-methoxy-3-pyridinyl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxylate;ethyl 6-(4-methylphenyl)sulfonyl-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxylate;(6-methoxy-3-pyridinyl)boronic acid;hydroxide

C97H88BBr2ClLiN9O18S5 — CID 158146001

IUPAClithium;6-bromopyridine-2-carbonyl chloride;ethyl 6-(6-bromopyridine-2-carbonyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxylate;ethyl 5,6-dihydro-4H-thieno[3,2-d][1]benzazepine-2-carboxylate;ethyl 6-[6-(6-methoxy-3-pyridinyl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxylate;ethyl 6-(4-methylphenyl)sulfonyl-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxylate;(6-methoxy-3-pyridinyl)boronic acid;hydroxide
SMILESCCOC(=O)c1cc2c(s1)-c1ccccc1N(C(=O)c1cccc(-c3ccc(OC)nc3)n1)CC2.CCOC(=O)c1cc2c(s1)-c1ccccc1N(C(=O)c1cccc(Br)n1)CC2.CCOC(=O)c1cc2c(s1)-c1ccccc1N(S(=O)(=O)c1ccc(C)cc1)CC2.CCOC(=O)c1cc2c(s1)-c1ccccc1NCC2.COc1ccc(B(O)O)cn1.O=C(Cl)c1cccc(Br)n1.[Li+].[OH-]
InChIInChI=1S/C27H23N3O4S.C22H21NO4S2.C21H17BrN2O3S.C15H15NO2S.C6H8BNO3.C6H3BrClNO.Li.H2O/c1-3-34-27(32)23-15-17-13-14-30(22-10-5-4-7-19(22)25(17)35-23)26(31)21-9-6-8-20(29-21)18-11-12-24(33-2)28-16-18;1-3-27-22(24)20-14-16-12-13-23(19-7-5-4-6-18(19)21(16)28-20)29(25,26)17-10-8-15(2)9-11-17;1-2-27-21(26)17-12-13-10-11-24(20(25)15-7-5-9-18(22)23-15)16-8-4-3-6-14(16)19(13)28-17;1-2-18-15(17)13-9-10-7-8-16-12-6-4-3-5-11(12)14(10)19-13;1-11-6-3-2-5(4-8-6)7(9)10;7-5-3-1-2-4(9-5)6(8)10;;/h4-12,15-16H,3,13-14H2,1-2H3;4-11,14H,3,12-13H2,1-2H3;3-9,12H,2,10-11H2,1H3;3-6,9,16H,2,7-8H2,1H3;2-4,9-10H,1H3;1-3H;;1H2/q;;;;;;+1;/p-1
InChIKeyFUNGHBVRFGUFQO-UHFFFAOYSA-M
MW2041.16 g/mol
LogP16.24
Rot. Bonds17

About lithium;6-bromopyridine-2-carbonyl chloride;ethyl 6-(6-bromopyridine-2-carbonyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxylate;ethyl 5,6-dihydro-4H-thieno[3,2-d][1]benzazepine-2-carboxylate;ethyl 6-[6-(6-methoxy-3-pyridinyl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxylate;ethyl 6-(4-methylphenyl)sulfonyl-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxylate;(6-methoxy-3-pyridinyl)boronic acid;hydroxide

lithium;6-bromopyridine-2-carbonyl chloride;ethyl 6-(6-bromopyridine-2-carbonyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxylate;ethyl 5,6-dihydro-4H-thieno[3,2-d][1]benzazepine-2-carboxylate;ethyl 6-[6-(6-methoxy-3-pyridinyl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxylate;ethyl 6-(4-methylphenyl)sulfonyl-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxylate;(6-methoxy-3-pyridinyl)boronic acid;hydroxide (PubChem CID 158146001) has the molecular formula C97H88BBr2ClLiN9O18S5 and a molecular weight of 2041.16 g/mol. Its IUPAC name is lithium;6-bromopyridine-2-carbonyl chloride;ethyl 6-(6-bromopyridine-2-carbonyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxylate;ethyl 5,6-dihydro-4H-thieno[3,2-d][1]benzazepine-2-carboxylate;ethyl 6-[6-(6-methoxy-3-pyridinyl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxylate;ethyl 6-(4-methylphenyl)sulfonyl-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxylate;(6-methoxy-3-pyridinyl)boronic acid;hydroxide.

Molecular Properties

Compound Namelithium;6-bromopyridine-2-carbonyl chloride;ethyl 6-(6-bromopyridine-2-carbonyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxylate;ethyl 5,6-dihydro-4H-thieno[3,2-d][1]benzazepine-2-carboxylate;ethyl 6-[6-(6-methoxy-3-pyridinyl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxylate;ethyl 6-(4-methylphenyl)sulfonyl-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxylate;(6-methoxy-3-pyridinyl)boronic acid;hydroxide
PubChem CID158146001
Molecular FormulaC97H88BBr2ClLiN9O18S5
Molecular Weight2041.16 g/mol
Exact Mass2037.32
IUPAC Namelithium;6-bromopyridine-2-carbonyl chloride;ethyl 6-(6-bromopyridine-2-carbonyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxylate;ethyl 5,6-dihydro-4H-thieno[3,2-d][1]benzazepine-2-carboxylate;ethyl 6-[6-(6-methoxy-3-pyridinyl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxylate;ethyl 6-(4-methylphenyl)sulfonyl-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxylate;(6-methoxy-3-pyridinyl)boronic acid;hydroxide
SMILESCCOC(=O)c1cc2c(s1)-c1ccccc1N(C(=O)c1cccc(-c3ccc(OC)nc3)n1)CC2.CCOC(=O)c1cc2c(s1)-c1ccccc1N(C(=O)c1cccc(Br)n1)CC2.CCOC(=O)c1cc2c(s1)-c1ccccc1N(S(=O)(=O)c1ccc(C)cc1)CC2.CCOC(=O)c1cc2c(s1)-c1ccccc1NCC2.COc1ccc(B(O)O)cn1.O=C(Cl)c1cccc(Br)n1.[Li+].[OH-]
InChIInChI=1S/C27H23N3O4S.C22H21NO4S2.C21H17BrN2O3S.C15H15NO2S.C6H8BNO3.C6H3BrClNO.Li.H2O/c1-3-34-27(32)23-15-17-13-14-30(22-10-5-4-7-19(22)25(17)35-23)26(31)21-9-6-8-20(29-21)18-11-12-24(33-2)28-16-18;1-3-27-22(24)20-14-16-12-13-23(19-7-5-4-6-18(19)21(16)28-20)29(25,26)17-10-8-15(2)9-11-17;1-2-27-21(26)17-12-13-10-11-24(20(25)15-7-5-9-18(22)23-15)16-8-4-3-6-14(16)19(13)28-17;1-2-18-15(17)13-9-10-7-8-16-12-6-4-3-5-11(12)14(10)19-13;1-11-6-3-2-5(4-8-6)7(9)10;7-5-3-1-2-4(9-5)6(8)10;;/h4-12,15-16H,3,13-14H2,1-2H3;4-11,14H,3,12-13H2,1-2H3;3-9,12H,2,10-11H2,1H3;3-6,9,16H,2,7-8H2,1H3;2-4,9-10H,1H3;1-3H;;1H2/q;;;;;;+1;/p-1
InChIKeyFUNGHBVRFGUFQO-UHFFFAOYSA-M
XLogP16.24
TPSA365.67 Ų
H-Bond Donors3
H-Bond Acceptors28
Rotatable Bonds17
Heavy Atoms134
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002041.16
LogP ≤ 516.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze lithium;6-bromopyridine-2-carbonyl chloride;ethyl 6-(6-bromopyridine-2-carbonyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxylate;ethyl 5,6-dihydro-4H-thieno[3,2-d][1]benzazepine-2-carboxylate;ethyl 6-[6-(6-methoxy-3-pyridinyl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxylate;ethyl 6-(4-methylphenyl)sulfonyl-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxylate;(6-methoxy-3-pyridinyl)boronic acid;hydroxide with MolForge

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Launch Full Analysis

Related Compounds

2-cyclopropyl-1-[6-[6-(6-methoxy-3-pyridinyl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepin-2-yl]ethanone
CID 158700699
N-cyclopropyl-6-[6-(6-methoxy-3-pyridinyl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide
CID 130247746
N-cyclopropyl-6-[6-(5-methyl-3-pyridinyl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide
CID 130248468
ethyl 3-thia-9,12-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxylate
CID 137384386
ethyl 6-methyl-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxylate
CID 130248446
ethyl 6-(4-amino-2-fluorobenzoyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxylate
CID 121276376
ethyl 6-[4-[(2-chloro-5,6,7,8-tetrahydroquinoline-3-carbonyl)amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxylate
CID 121276451
N-cyclopropyl-6-(6-piperidin-4-ylpyridine-2-carbonyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide
CID 130247745
N-cyclopropyl-6-[6-(2-pyridin-2-ylpropan-2-ylamino)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide
CID 130248484
[6-(2-chlorophenyl)-2-pyridinyl]-(3,4-dihydro-2H-quinolin-1-yl)methanone;methyl 6-bromopyridine-2-carboxylate
CID 162000617
2-cyclopropyl-1-[6-[6-(oxan-4-yl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepin-2-yl]ethanone
CID 153111127
7-(4-methylphenyl)sulfonyl-5,6-dihydropyrimido[5,4-d][1]benzazepin-2-amine
CID 130249292

Frequently Asked Questions

What is the IUPAC name of lithium;6-bromopyridine-2-carbonyl chloride;ethyl 6-(6-bromopyridine-2-carbonyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxylate;ethyl 5,6-dihydro-4H-thieno[3,2-d][1]benzazepine-2-carboxylate;ethyl 6-[6-(6-methoxy-3-pyridinyl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxylate;ethyl 6-(4-methylphenyl)sulfonyl-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxylate;(6-methoxy-3-pyridinyl)boronic acid;hydroxide?
The IUPAC name of lithium;6-bromopyridine-2-carbonyl chloride;ethyl 6-(6-bromopyridine-2-carbonyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxylate;ethyl 5,6-dihydro-4H-thieno[3,2-d][1]benzazepine-2-carboxylate;ethyl 6-[6-(6-methoxy-3-pyridinyl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxylate;ethyl 6-(4-methylphenyl)sulfonyl-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxylate;(6-methoxy-3-pyridinyl)boronic acid;hydroxide (CID 158146001) is lithium;6-bromopyridine-2-carbonyl chloride;ethyl 6-(6-bromopyridine-2-carbonyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxylate;ethyl 5,6-dihydro-4H-thieno[3,2-d][1]benzazepine-2-carboxylate;ethyl 6-[6-(6-methoxy-3-pyridinyl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxylate;ethyl 6-(4-methylphenyl)sulfonyl-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxylate;(6-methoxy-3-pyridinyl)boronic acid;hydroxide.
What is the SMILES notation for lithium;6-bromopyridine-2-carbonyl chloride;ethyl 6-(6-bromopyridine-2-carbonyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxylate;ethyl 5,6-dihydro-4H-thieno[3,2-d][1]benzazepine-2-carboxylate;ethyl 6-[6-(6-methoxy-3-pyridinyl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxylate;ethyl 6-(4-methylphenyl)sulfonyl-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxylate;(6-methoxy-3-pyridinyl)boronic acid;hydroxide?
The canonical SMILES for lithium;6-bromopyridine-2-carbonyl chloride;ethyl 6-(6-bromopyridine-2-carbonyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxylate;ethyl 5,6-dihydro-4H-thieno[3,2-d][1]benzazepine-2-carboxylate;ethyl 6-[6-(6-methoxy-3-pyridinyl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxylate;ethyl 6-(4-methylphenyl)sulfonyl-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxylate;(6-methoxy-3-pyridinyl)boronic acid;hydroxide is CCOC(=O)c1cc2c(s1)-c1ccccc1N(C(=O)c1cccc(-c3ccc(OC)nc3)n1)CC2.CCOC(=O)c1cc2c(s1)-c1ccccc1N(C(=O)c1cccc(Br)n1)CC2.CCOC(=O)c1cc2c(s1)-c1ccccc1N(S(=O)(=O)c1ccc(C)cc1)CC2.CCOC(=O)c1cc2c(s1)-c1ccccc1NCC2.COc1ccc(B(O)O)cn1.O=C(Cl)c1cccc(Br)n1.[Li+].[OH-].
What is the InChIKey of lithium;6-bromopyridine-2-carbonyl chloride;ethyl 6-(6-bromopyridine-2-carbonyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxylate;ethyl 5,6-dihydro-4H-thieno[3,2-d][1]benzazepine-2-carboxylate;ethyl 6-[6-(6-methoxy-3-pyridinyl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxylate;ethyl 6-(4-methylphenyl)sulfonyl-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxylate;(6-methoxy-3-pyridinyl)boronic acid;hydroxide?
The InChIKey is FUNGHBVRFGUFQO-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H23N3O4S.C22H21NO4S2.C21H17BrN2O3S.C15H15NO2S.C6H8BNO3.C6H3BrClNO.Li.H2O/c1-3-34-27(32)23-15-17-13-14-30(22-10-5-4-7-19(22)25(17)35-23)26(31)21-9-6-8-20(29-21)18-11-12-24(33-2)28-16-18;1-3-27-22(24)20-14-16-12-13-23(19-7-5-4-6-18(19)21(16)28-20)29(25,26)17-10-8-15(2)9-11-17;1-2-27-21(26)17-12-13-10-11-24(20(25)15-7-5-9-18(22)23-15)16-8-4-3-6-14(16)19(13)28-17;1-2-18-15(17)13-9-10-7-8-16-12-6-4-3-5-11(12)14(10)19-13;1-11-6-3-2-5(4-8-6)7(9)10;7-5-3-1-2-4(9-5)6(8)10;;/h4-12,15-16H,3,13-14H2,1-2H3;4-11,14H,3,12-13H2,1-2H3;3-9,12H,2,10-11H2,1H3;3-6,9,16H,2,7-8H2,1H3;2-4,9-10H,1H3;1-3H;;1H2/q;;;;;;+1;/p-1.
What are the key properties of lithium;6-bromopyridine-2-carbonyl chloride;ethyl 6-(6-bromopyridine-2-carbonyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxylate;ethyl 5,6-dihydro-4H-thieno[3,2-d][1]benzazepine-2-carboxylate;ethyl 6-[6-(6-methoxy-3-pyridinyl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxylate;ethyl 6-(4-methylphenyl)sulfonyl-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxylate;(6-methoxy-3-pyridinyl)boronic acid;hydroxide?
lithium;6-bromopyridine-2-carbonyl chloride;ethyl 6-(6-bromopyridine-2-carbonyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxylate;ethyl 5,6-dihydro-4H-thieno[3,2-d][1]benzazepine-2-carboxylate;ethyl 6-[6-(6-methoxy-3-pyridinyl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxylate;ethyl 6-(4-methylphenyl)sulfonyl-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxylate;(6-methoxy-3-pyridinyl)boronic acid;hydroxide has a molecular weight of 2041.16 g/mol, XLogP of 16.24, 17 rotatable bonds, 3 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;6-bromopyridine-2-carbonyl chloride;ethyl 6-(6-bromopyridine-2-carbonyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxylate;ethyl 5,6-dihydro-4H-thieno[3,2-d][1]benzazepine-2-carboxylate;ethyl 6-[6-(6-methoxy-3-pyridinyl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxylate;ethyl 6-(4-methylphenyl)sulfonyl-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxylate;(6-methoxy-3-pyridinyl)boronic acid;hydroxide is sourced from PubChem (CID 158146001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).