3-bromo-7-chloro-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]thieno[3,2-b]pyridine-2-carboxamide;3-bromo-7-chlorothieno[3,2-b]pyridine-2-carboxylic acid;(4S)-3,4-dihydro-2H-chromen-4-amine

C34H26Br2Cl2N4O5S2 — CID 159793527

IUPAC3-bromo-7-chloro-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]thieno[3,2-b]pyridine-2-carboxamide;3-bromo-7-chlorothieno[3,2-b]pyridine-2-carboxylic acid;(4S)-3,4-dihydro-2H-chromen-4-amine
SMILESN[C@H]1CCOc2ccccc21.O=C(N[C@H]1CCOc2ccccc21)c1sc2c(Cl)ccnc2c1Br.O=C(O)c1sc2c(Cl)ccnc2c1Br
InChIInChI=1S/C17H12BrClN2O2S.C9H11NO.C8H3BrClNO2S/c18-13-14-15(10(19)5-7-20-14)24-16(13)17(22)21-11-6-8-23-12-4-2-1-3-9(11)12;10-8-5-6-11-9-4-2-1-3-7(8)9;9-4-5-6(3(10)1-2-11-5)14-7(4)8(12)13/h1-5,7,11H,6,8H2,(H,21,22);1-4,8H,5-6,10H2;1-2H,(H,12,13)/t11-;8-;/m00./s1
InChIKeyNIWIOJRBXCHRES-IMSUZSGZSA-N
MW865.45 g/mol
LogP9.85
Rot. Bonds3

About 3-bromo-7-chloro-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]thieno[3,2-b]pyridine-2-carboxamide;3-bromo-7-chlorothieno[3,2-b]pyridine-2-carboxylic acid;(4S)-3,4-dihydro-2H-chromen-4-amine

3-bromo-7-chloro-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]thieno[3,2-b]pyridine-2-carboxamide;3-bromo-7-chlorothieno[3,2-b]pyridine-2-carboxylic acid;(4S)-3,4-dihydro-2H-chromen-4-amine (PubChem CID 159793527) has the molecular formula C34H26Br2Cl2N4O5S2 and a molecular weight of 865.45 g/mol. Its IUPAC name is 3-bromo-7-chloro-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]thieno[3,2-b]pyridine-2-carboxamide;3-bromo-7-chlorothieno[3,2-b]pyridine-2-carboxylic acid;(4S)-3,4-dihydro-2H-chromen-4-amine.

Molecular Properties

Compound Name3-bromo-7-chloro-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]thieno[3,2-b]pyridine-2-carboxamide;3-bromo-7-chlorothieno[3,2-b]pyridine-2-carboxylic acid;(4S)-3,4-dihydro-2H-chromen-4-amine
PubChem CID159793527
Molecular FormulaC34H26Br2Cl2N4O5S2
Molecular Weight865.45 g/mol
Exact Mass861.91
IUPAC Name3-bromo-7-chloro-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]thieno[3,2-b]pyridine-2-carboxamide;3-bromo-7-chlorothieno[3,2-b]pyridine-2-carboxylic acid;(4S)-3,4-dihydro-2H-chromen-4-amine
SMILESN[C@H]1CCOc2ccccc21.O=C(N[C@H]1CCOc2ccccc21)c1sc2c(Cl)ccnc2c1Br.O=C(O)c1sc2c(Cl)ccnc2c1Br
InChIInChI=1S/C17H12BrClN2O2S.C9H11NO.C8H3BrClNO2S/c18-13-14-15(10(19)5-7-20-14)24-16(13)17(22)21-11-6-8-23-12-4-2-1-3-9(11)12;10-8-5-6-11-9-4-2-1-3-7(8)9;9-4-5-6(3(10)1-2-11-5)14-7(4)8(12)13/h1-5,7,11H,6,8H2,(H,21,22);1-4,8H,5-6,10H2;1-2H,(H,12,13)/t11-;8-;/m00./s1
InChIKeyNIWIOJRBXCHRES-IMSUZSGZSA-N
XLogP9.85
TPSA136.66 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500865.45
LogP ≤ 59.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 3-bromo-7-chloro-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]thieno[3,2-b]pyridine-2-carboxamide;3-bromo-7-chlorothieno[3,2-b]pyridine-2-carboxylic acid;(4S)-3,4-dihydro-2H-chromen-4-amine with MolForge

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Related Compounds

7-cyclopentyl-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-3-propan-2-ylthieno[3,2-b]pyridine-2-carboxamide
CID 155138476
7-cyclohexyl-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-3-propan-2-ylthieno[3,2-b]pyridine-2-carboxamide
CID 155138721
7-(3-chlorophenyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-3-prop-1-en-2-ylthieno[3,2-b]pyridine-2-carboxamide
CID 155698070
7-(2-chloro-4-pyridinyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-3-(2-fluoropropan-2-yl)thieno[3,2-b]pyridine-2-carboxamide
CID 155135571
7-(3,5-difluorophenyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-3-(dimethylamino)thieno[3,2-b]pyridine-2-carboxamide
CID 155135421
N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-3-methoxy-7-phenylthieno[2,3-c]pyridine-2-carboxamide
CID 162493581
N-(3,4-dihydro-2H-chromen-4-yl)-7-(2-hydroxycyclohexyl)-3-propan-2-ylthieno[3,2-b]pyridine-2-carboxamide
CID 155125928
N-(3,4-dihydro-2H-chromen-4-yl)-3-(dimethylamino)-7-(2-hydroxy-4-methylpentan-2-yl)thieno[3,2-b]pyridine-2-carboxamide
CID 155135332
8-bromo-4-chloro-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]cinnoline-3-carboxamide
CID 137372084
N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-4-methyl-2-pyridin-2-yl-1,3-thiazole-5-carboxamide
CID 8927968
N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-7-(3,6-dihydro-2H-pyran-4-yl)-3-propan-2-ylthieno[3,2-b]pyridine-2-carboxamide
CID 155138717
(4S)-3,4-dihydro-2H-chromen-4-amine;N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-7-hydroxy-4-propan-2-yl-1-benzofuran-2-carboxamide;7-hydroxy-4-propan-2-yl-1-benzofuran-2-carboxylic acid
CID 158190569

Frequently Asked Questions

What is the IUPAC name of 3-bromo-7-chloro-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]thieno[3,2-b]pyridine-2-carboxamide;3-bromo-7-chlorothieno[3,2-b]pyridine-2-carboxylic acid;(4S)-3,4-dihydro-2H-chromen-4-amine?
The IUPAC name of 3-bromo-7-chloro-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]thieno[3,2-b]pyridine-2-carboxamide;3-bromo-7-chlorothieno[3,2-b]pyridine-2-carboxylic acid;(4S)-3,4-dihydro-2H-chromen-4-amine (CID 159793527) is 3-bromo-7-chloro-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]thieno[3,2-b]pyridine-2-carboxamide;3-bromo-7-chlorothieno[3,2-b]pyridine-2-carboxylic acid;(4S)-3,4-dihydro-2H-chromen-4-amine.
What is the SMILES notation for 3-bromo-7-chloro-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]thieno[3,2-b]pyridine-2-carboxamide;3-bromo-7-chlorothieno[3,2-b]pyridine-2-carboxylic acid;(4S)-3,4-dihydro-2H-chromen-4-amine?
The canonical SMILES for 3-bromo-7-chloro-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]thieno[3,2-b]pyridine-2-carboxamide;3-bromo-7-chlorothieno[3,2-b]pyridine-2-carboxylic acid;(4S)-3,4-dihydro-2H-chromen-4-amine is N[C@H]1CCOc2ccccc21.O=C(N[C@H]1CCOc2ccccc21)c1sc2c(Cl)ccnc2c1Br.O=C(O)c1sc2c(Cl)ccnc2c1Br.
What is the InChIKey of 3-bromo-7-chloro-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]thieno[3,2-b]pyridine-2-carboxamide;3-bromo-7-chlorothieno[3,2-b]pyridine-2-carboxylic acid;(4S)-3,4-dihydro-2H-chromen-4-amine?
The InChIKey is NIWIOJRBXCHRES-IMSUZSGZSA-N. The full InChI is InChI=1S/C17H12BrClN2O2S.C9H11NO.C8H3BrClNO2S/c18-13-14-15(10(19)5-7-20-14)24-16(13)17(22)21-11-6-8-23-12-4-2-1-3-9(11)12;10-8-5-6-11-9-4-2-1-3-7(8)9;9-4-5-6(3(10)1-2-11-5)14-7(4)8(12)13/h1-5,7,11H,6,8H2,(H,21,22);1-4,8H,5-6,10H2;1-2H,(H,12,13)/t11-;8-;/m00./s1.
What are the key properties of 3-bromo-7-chloro-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]thieno[3,2-b]pyridine-2-carboxamide;3-bromo-7-chlorothieno[3,2-b]pyridine-2-carboxylic acid;(4S)-3,4-dihydro-2H-chromen-4-amine?
3-bromo-7-chloro-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]thieno[3,2-b]pyridine-2-carboxamide;3-bromo-7-chlorothieno[3,2-b]pyridine-2-carboxylic acid;(4S)-3,4-dihydro-2H-chromen-4-amine has a molecular weight of 865.45 g/mol, XLogP of 9.85, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-7-chloro-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]thieno[3,2-b]pyridine-2-carboxamide;3-bromo-7-chlorothieno[3,2-b]pyridine-2-carboxylic acid;(4S)-3,4-dihydro-2H-chromen-4-amine is sourced from PubChem (CID 159793527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).