methanol;methyl 3-[9-[(4-bromo-1H-indol-5-yl)carbamoyl]-4,5-dihydrothieno[3,2-d][1]benzoxepin-8-yl]-6-(propylcarbamoyl)pyridine-2-carboxylate

C33H31BrN4O6S — CID 176920125

IUPACmethanol;methyl 3-[9-[(4-bromo-1H-indol-5-yl)carbamoyl]-4,5-dihydrothieno[3,2-d][1]benzoxepin-8-yl]-6-(propylcarbamoyl)pyridine-2-carboxylate
SMILESCCCNC(=O)c1ccc(-c2cc3c(cc2C(=O)Nc2ccc4[nH]ccc4c2Br)-c2sccc2CCO3)c(C(=O)OC)n1.CO
InChIInChI=1S/C32H27BrN4O5S.CH4O/c1-3-11-35-31(39)25-5-4-18(28(36-25)32(40)41-2)20-16-26-22(29-17(9-13-42-26)10-14-43-29)15-21(20)30(38)37-24-7-6-23-19(27(24)33)8-12-34-23;1-2/h4-8,10,12,14-16,34H,3,9,11,13H2,1-2H3,(H,35,39)(H,37,38);2H,1H3
InChIKeyRIPDQBAKEDLGKA-UHFFFAOYSA-N
MW691.60 g/mol
LogP6.44
Rot. Bonds7

About methanol;methyl 3-[9-[(4-bromo-1H-indol-5-yl)carbamoyl]-4,5-dihydrothieno[3,2-d][1]benzoxepin-8-yl]-6-(propylcarbamoyl)pyridine-2-carboxylate

methanol;methyl 3-[9-[(4-bromo-1H-indol-5-yl)carbamoyl]-4,5-dihydrothieno[3,2-d][1]benzoxepin-8-yl]-6-(propylcarbamoyl)pyridine-2-carboxylate (PubChem CID 176920125) has the molecular formula C33H31BrN4O6S and a molecular weight of 691.60 g/mol. Its IUPAC name is methanol;methyl 3-[9-[(4-bromo-1H-indol-5-yl)carbamoyl]-4,5-dihydrothieno[3,2-d][1]benzoxepin-8-yl]-6-(propylcarbamoyl)pyridine-2-carboxylate.

Molecular Properties

Compound Namemethanol;methyl 3-[9-[(4-bromo-1H-indol-5-yl)carbamoyl]-4,5-dihydrothieno[3,2-d][1]benzoxepin-8-yl]-6-(propylcarbamoyl)pyridine-2-carboxylate
PubChem CID176920125
Molecular FormulaC33H31BrN4O6S
Molecular Weight691.60 g/mol
Exact Mass690.11
IUPAC Namemethanol;methyl 3-[9-[(4-bromo-1H-indol-5-yl)carbamoyl]-4,5-dihydrothieno[3,2-d][1]benzoxepin-8-yl]-6-(propylcarbamoyl)pyridine-2-carboxylate
SMILESCCCNC(=O)c1ccc(-c2cc3c(cc2C(=O)Nc2ccc4[nH]ccc4c2Br)-c2sccc2CCO3)c(C(=O)OC)n1.CO
InChIInChI=1S/C32H27BrN4O5S.CH4O/c1-3-11-35-31(39)25-5-4-18(28(36-25)32(40)41-2)20-16-26-22(29-17(9-13-42-26)10-14-43-29)15-21(20)30(38)37-24-7-6-23-19(27(24)33)8-12-34-23;1-2/h4-8,10,12,14-16,34H,3,9,11,13H2,1-2H3,(H,35,39)(H,37,38);2H,1H3
InChIKeyRIPDQBAKEDLGKA-UHFFFAOYSA-N
XLogP6.44
TPSA142.64 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.60
LogP ≤ 56.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze methanol;methyl 3-[9-[(4-bromo-1H-indol-5-yl)carbamoyl]-4,5-dihydrothieno[3,2-d][1]benzoxepin-8-yl]-6-(propylcarbamoyl)pyridine-2-carboxylate with MolForge

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Related Compounds

methyl 3-[9-[[4-(2-methylprop-1-enyl)-1H-indol-5-yl]carbamoyl]-4,5-dihydrothieno[3,2-d][1]benzoxepin-8-yl]-6-(propylcarbamoyl)pyridine-2-carboxylate
CID 176920432
methyl 3-[9-[(2-acetylphenyl)carbamoyl]-4,5-dihydrothieno[3,2-d][1]benzoxepin-8-yl]-6-(propylcarbamoyl)pyridine-2-carboxylate
CID 176920013
ethane;methyl 3-[9-[[4-(aminomethyl)phenyl]carbamoyl]-4,5-dihydrothieno[3,2-d][1]benzoxepin-8-yl]-6-(4-hydroxybutylcarbamoyl)pyridine-2-carboxylate
CID 176920268
tert-butyl 4-bromo-5-[[8-(2-methoxycarbonyl-6-methyl-3-pyridinyl)-4,5-dihydrothieno[3,2-d][1]benzoxepine-9-carbonyl]amino]indole-1-carboxylate;N-propylformamide
CID 176920174
methyl 3-[8-[[4-(aminomethyl)phenyl]carbamoyl]-4H-thieno[3,2-c]chromen-7-yl]-6-[[(2R)-2,3-dihydroxypropyl]carbamoyl]pyridine-2-carboxylate
CID 176920637
methyl 3-[8-[(1-aminoisoquinolin-6-yl)carbamoyl]-4H-thieno[3,2-c]chromen-7-yl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate
CID 176920240
methyl 3-[9-[[2,6-dimethyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]carbamoyl]-4,5-dihydrothieno[3,2-d][1]benzoxepin-8-yl]-6-[ethyl(propyl)amino]pyridine-2-carboxylate
CID 176920672
methyl 3-(8-formyl-4H-thieno[3,2-c]chromen-7-yl)-6-(3-methylbutylcarbamoyl)pyridine-2-carboxylate
CID 176920451
3-[8-[(4-carbamoylphenyl)carbamoyl]-4H-thieno[3,2-c]chromen-7-yl]-6-(2-methylpropylcarbamoyl)pyridine-2-carboxylic acid
CID 176920674
tert-butyl 5-[[7-[2-methoxycarbonyl-6-(propylcarbamoyl)-3-pyridinyl]-4H-thieno[3,4-c]chromene-8-carbonyl]amino]indole-1-carboxylate
CID 176920617
3-[(5S)-9-[[4-(aminomethyl)-2-methylphenyl]carbamoyl]-5-methyl-2,3,4,5-tetrahydrothieno[3,2-d][1]benzoxepin-8-yl]-6-(propylcarbamoyl)pyridine-2-carboxylic acid
CID 176920668
tert-butyl 5-[[8-[2-methoxycarbonyl-4-(2-methylpropylcarbamoyl)phenyl]-4,5-dihydrothieno[3,2-d][1]benzoxepine-9-carbonyl]amino]indole-1-carboxylate
CID 176920581

Frequently Asked Questions

What is the IUPAC name of methanol;methyl 3-[9-[(4-bromo-1H-indol-5-yl)carbamoyl]-4,5-dihydrothieno[3,2-d][1]benzoxepin-8-yl]-6-(propylcarbamoyl)pyridine-2-carboxylate?
The IUPAC name of methanol;methyl 3-[9-[(4-bromo-1H-indol-5-yl)carbamoyl]-4,5-dihydrothieno[3,2-d][1]benzoxepin-8-yl]-6-(propylcarbamoyl)pyridine-2-carboxylate (CID 176920125) is methanol;methyl 3-[9-[(4-bromo-1H-indol-5-yl)carbamoyl]-4,5-dihydrothieno[3,2-d][1]benzoxepin-8-yl]-6-(propylcarbamoyl)pyridine-2-carboxylate.
What is the SMILES notation for methanol;methyl 3-[9-[(4-bromo-1H-indol-5-yl)carbamoyl]-4,5-dihydrothieno[3,2-d][1]benzoxepin-8-yl]-6-(propylcarbamoyl)pyridine-2-carboxylate?
The canonical SMILES for methanol;methyl 3-[9-[(4-bromo-1H-indol-5-yl)carbamoyl]-4,5-dihydrothieno[3,2-d][1]benzoxepin-8-yl]-6-(propylcarbamoyl)pyridine-2-carboxylate is CCCNC(=O)c1ccc(-c2cc3c(cc2C(=O)Nc2ccc4[nH]ccc4c2Br)-c2sccc2CCO3)c(C(=O)OC)n1.CO.
What is the InChIKey of methanol;methyl 3-[9-[(4-bromo-1H-indol-5-yl)carbamoyl]-4,5-dihydrothieno[3,2-d][1]benzoxepin-8-yl]-6-(propylcarbamoyl)pyridine-2-carboxylate?
The InChIKey is RIPDQBAKEDLGKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27BrN4O5S.CH4O/c1-3-11-35-31(39)25-5-4-18(28(36-25)32(40)41-2)20-16-26-22(29-17(9-13-42-26)10-14-43-29)15-21(20)30(38)37-24-7-6-23-19(27(24)33)8-12-34-23;1-2/h4-8,10,12,14-16,34H,3,9,11,13H2,1-2H3,(H,35,39)(H,37,38);2H,1H3.
What are the key properties of methanol;methyl 3-[9-[(4-bromo-1H-indol-5-yl)carbamoyl]-4,5-dihydrothieno[3,2-d][1]benzoxepin-8-yl]-6-(propylcarbamoyl)pyridine-2-carboxylate?
methanol;methyl 3-[9-[(4-bromo-1H-indol-5-yl)carbamoyl]-4,5-dihydrothieno[3,2-d][1]benzoxepin-8-yl]-6-(propylcarbamoyl)pyridine-2-carboxylate has a molecular weight of 691.60 g/mol, XLogP of 6.44, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methanol;methyl 3-[9-[(4-bromo-1H-indol-5-yl)carbamoyl]-4,5-dihydrothieno[3,2-d][1]benzoxepin-8-yl]-6-(propylcarbamoyl)pyridine-2-carboxylate is sourced from PubChem (CID 176920125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).