N-[4-[4-amino-7-[4-(hydroxymethyl)phenyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide

C31H26N4O3S — CID 18451248

IUPACN-[4-[4-amino-7-[4-(hydroxymethyl)phenyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide
SMILESCOc1cc(-c2csc3c(-c4ccc(CO)cc4)cnc(N)c23)ccc1NC(=O)c1cc2ccccc2n1C
InChIInChI=1S/C31H26N4O3S/c1-35-25-6-4-3-5-21(25)13-26(35)31(37)34-24-12-11-20(14-27(24)38-2)23-17-39-29-22(15-33-30(32)28(23)29)19-9-7-18(16-36)8-10-19/h3-15,17,36H,16H2,1-2H3,(H2,32,33)(H,34,37)
InChIKeyAJYBZROEVYGPCJ-UHFFFAOYSA-N
MW534.64 g/mol
LogP6.46
Rot. Bonds6

About N-[4-[4-amino-7-[4-(hydroxymethyl)phenyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide

N-[4-[4-amino-7-[4-(hydroxymethyl)phenyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide (PubChem CID 18451248) has the molecular formula C31H26N4O3S and a molecular weight of 534.64 g/mol. Its IUPAC name is N-[4-[4-amino-7-[4-(hydroxymethyl)phenyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide.

Molecular Properties

Compound NameN-[4-[4-amino-7-[4-(hydroxymethyl)phenyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide
PubChem CID18451248
Molecular FormulaC31H26N4O3S
Molecular Weight534.64 g/mol
Exact Mass534.17
IUPAC NameN-[4-[4-amino-7-[4-(hydroxymethyl)phenyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide
SMILESCOc1cc(-c2csc3c(-c4ccc(CO)cc4)cnc(N)c23)ccc1NC(=O)c1cc2ccccc2n1C
InChIInChI=1S/C31H26N4O3S/c1-35-25-6-4-3-5-21(25)13-26(35)31(37)34-24-12-11-20(14-27(24)38-2)23-17-39-29-22(15-33-30(32)28(23)29)19-9-7-18(16-36)8-10-19/h3-15,17,36H,16H2,1-2H3,(H2,32,33)(H,34,37)
InChIKeyAJYBZROEVYGPCJ-UHFFFAOYSA-N
XLogP6.46
TPSA102.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.64
LogP ≤ 56.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-[4-[4-amino-7-[5-(hydroxymethyl)furan-2-yl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide
CID 18451278
N-[4-[4-amino-7-(3-amino-3-oxoprop-1-enyl)thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide
CID 69280449
4-amino-N-(2,2-dimethoxyethyl)-3-[3-methoxy-4-[(1-methylindole-2-carbonyl)amino]phenyl]thieno[3,2-c]pyridine-7-carboxamide
CID 18450840
N-[4-[4-amino-7-[(E)-3-(methanesulfonamido)prop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide
CID 18451049
N-[4-[4-amino-7-[3-(2,3-dihydroxypropylamino)-3-oxoprop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide
CID 69280260
N-[4-[4-amino-7-[(E)-3-(pyridin-2-ylmethylamino)prop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide
CID 18450987
N-[4-[4-amino-7-[3-(2-pyridin-4-ylethylamino)prop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide
CID 68678910
N-[4-[4-amino-7-[(E)-3-[4-(2-hydroxyethyl)piperidin-1-yl]prop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide
CID 18451006
N-[4-[4-amino-7-[3-[3-(methylamino)propylamino]-3-oxoprop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide
CID 69283844
4-amino-N-(2,2-dimethoxyethyl)-3-[3-methoxy-4-[(1-methylindole-2-carbonyl)amino]phenyl]thieno[3,2-c]pyridine-7-carboxamide;4-amino-3-[3-methoxy-4-[(1-methylindole-2-carbonyl)amino]phenyl]-N-(2-oxoethyl)thieno[3,2-c]pyridine-7-carboxamide
CID 87933641
4-amino-3-[3-methoxy-4-[(1-methylindole-2-carbonyl)amino]phenyl]-N-(piperidin-2-ylmethyl)thieno[3,2-c]pyridine-7-carboxamide
CID 18450822
N-[4-[4-amino-7-[(E)-3-[[(2S)-2-(dimethylamino)propyl]amino]-3-oxoprop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide
CID 69280534

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-amino-7-[4-(hydroxymethyl)phenyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide?
The IUPAC name of N-[4-[4-amino-7-[4-(hydroxymethyl)phenyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide (CID 18451248) is N-[4-[4-amino-7-[4-(hydroxymethyl)phenyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide.
What is the SMILES notation for N-[4-[4-amino-7-[4-(hydroxymethyl)phenyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide?
The canonical SMILES for N-[4-[4-amino-7-[4-(hydroxymethyl)phenyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide is COc1cc(-c2csc3c(-c4ccc(CO)cc4)cnc(N)c23)ccc1NC(=O)c1cc2ccccc2n1C.
What is the InChIKey of N-[4-[4-amino-7-[4-(hydroxymethyl)phenyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide?
The InChIKey is AJYBZROEVYGPCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26N4O3S/c1-35-25-6-4-3-5-21(25)13-26(35)31(37)34-24-12-11-20(14-27(24)38-2)23-17-39-29-22(15-33-30(32)28(23)29)19-9-7-18(16-36)8-10-19/h3-15,17,36H,16H2,1-2H3,(H2,32,33)(H,34,37).
What are the key properties of N-[4-[4-amino-7-[4-(hydroxymethyl)phenyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide?
N-[4-[4-amino-7-[4-(hydroxymethyl)phenyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide has a molecular weight of 534.64 g/mol, XLogP of 6.46, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-amino-7-[4-(hydroxymethyl)phenyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide is sourced from PubChem (CID 18451248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).