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

C27H23N5O3S — CID 69280449

IUPACN-[4-[4-amino-7-(3-amino-3-oxoprop-1-enyl)thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide
SMILESCOc1cc(-c2csc3c(C=CC(N)=O)cnc(N)c23)ccc1NC(=O)c1cc2ccccc2n1C
InChIInChI=1S/C27H23N5O3S/c1-32-20-6-4-3-5-16(20)11-21(32)27(34)31-19-9-7-15(12-22(19)35-2)18-14-36-25-17(8-10-23(28)33)13-30-26(29)24(18)25/h3-14H,1-2H3,(H2,28,33)(H2,29,30)(H,31,34)
InChIKeyOFAXDINKUHRRHD-UHFFFAOYSA-N
MW497.58 g/mol
LogP4.80
Rot. Bonds6

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

N-[4-[4-amino-7-(3-amino-3-oxoprop-1-enyl)thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide (PubChem CID 69280449) has the molecular formula C27H23N5O3S and a molecular weight of 497.58 g/mol. Its IUPAC name is N-[4-[4-amino-7-(3-amino-3-oxoprop-1-enyl)thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide.

Molecular Properties

Compound NameN-[4-[4-amino-7-(3-amino-3-oxoprop-1-enyl)thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide
PubChem CID69280449
Molecular FormulaC27H23N5O3S
Molecular Weight497.58 g/mol
Exact Mass497.15
IUPAC NameN-[4-[4-amino-7-(3-amino-3-oxoprop-1-enyl)thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide
SMILESCOc1cc(-c2csc3c(C=CC(N)=O)cnc(N)c23)ccc1NC(=O)c1cc2ccccc2n1C
InChIInChI=1S/C27H23N5O3S/c1-32-20-6-4-3-5-16(20)11-21(32)27(34)31-19-9-7-15(12-22(19)35-2)18-14-36-25-17(8-10-23(28)33)13-30-26(29)24(18)25/h3-14H,1-2H3,(H2,28,33)(H2,29,30)(H,31,34)
InChIKeyOFAXDINKUHRRHD-UHFFFAOYSA-N
XLogP4.80
TPSA125.26 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.58
LogP ≤ 54.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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
N-[4-[4-amino-7-[(Z)-3-oxo-3-(piperidin-4-ylamino)prop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide
CID 68678382
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-[[(2S)-2-(dimethylamino)propyl]amino]-3-oxoprop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide
CID 69280534
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-[(E)-3-oxo-3-(2-pyrrolidin-1-ylethylamino)prop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide
CID 69280261
N-[4-[4-amino-7-[(E)-3-oxo-3-(2-piperidin-1-ylethylamino)prop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide
CID 18451052
N-[4-[4-amino-7-[3-[2-(N-methylanilino)ethylamino]-3-oxoprop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide
CID 69280443
N-[4-[4-amino-7-[3-oxo-3-(2-piperidin-1-ylethylamino)prop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide
CID 68679453
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-[4-(hydroxymethyl)phenyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide
CID 18451248
N-[4-[4-amino-7-[3-oxo-3-(piperidin-3-ylmethylamino)prop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide
CID 68678816

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-amino-7-(3-amino-3-oxoprop-1-enyl)thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide?
The IUPAC name of 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) is N-[4-[4-amino-7-(3-amino-3-oxoprop-1-enyl)thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide.
What is the SMILES notation for N-[4-[4-amino-7-(3-amino-3-oxoprop-1-enyl)thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide?
The canonical SMILES for N-[4-[4-amino-7-(3-amino-3-oxoprop-1-enyl)thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide is COc1cc(-c2csc3c(C=CC(N)=O)cnc(N)c23)ccc1NC(=O)c1cc2ccccc2n1C.
What is the InChIKey of N-[4-[4-amino-7-(3-amino-3-oxoprop-1-enyl)thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide?
The InChIKey is OFAXDINKUHRRHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N5O3S/c1-32-20-6-4-3-5-16(20)11-21(32)27(34)31-19-9-7-15(12-22(19)35-2)18-14-36-25-17(8-10-23(28)33)13-30-26(29)24(18)25/h3-14H,1-2H3,(H2,28,33)(H2,29,30)(H,31,34).
What are the key properties of N-[4-[4-amino-7-(3-amino-3-oxoprop-1-enyl)thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide?
N-[4-[4-amino-7-(3-amino-3-oxoprop-1-enyl)thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide has a molecular weight of 497.58 g/mol, XLogP of 4.80, 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-(3-amino-3-oxoprop-1-enyl)thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide is sourced from PubChem (CID 69280449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).