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

C36H34N6O3S — CID 69280443

IUPACN-[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
SMILESCOc1cc(-c2csc3c(C=CC(=O)NCCN(C)c4ccccc4)cnc(N)c23)ccc1NC(=O)c1cc2ccccc2n1C
InChIInChI=1S/C36H34N6O3S/c1-41(26-10-5-4-6-11-26)18-17-38-32(43)16-14-25-21-39-35(37)33-27(22-46-34(25)33)23-13-15-28(31(20-23)45-3)40-36(44)30-19-24-9-7-8-12-29(24)42(30)2/h4-16,19-22H,17-18H2,1-3H3,(H2,37,39)(H,38,43)(H,40,44)
InChIKeyRPQNALAQPBIVGZ-UHFFFAOYSA-N
MW630.77 g/mol
LogP6.56
Rot. Bonds10

About 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

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 (PubChem CID 69280443) has the molecular formula C36H34N6O3S and a molecular weight of 630.77 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID69280443
Molecular FormulaC36H34N6O3S
Molecular Weight630.77 g/mol
Exact Mass630.24
IUPAC NameN-[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
SMILESCOc1cc(-c2csc3c(C=CC(=O)NCCN(C)c4ccccc4)cnc(N)c23)ccc1NC(=O)c1cc2ccccc2n1C
InChIInChI=1S/C36H34N6O3S/c1-41(26-10-5-4-6-11-26)18-17-38-32(43)16-14-25-21-39-35(37)33-27(22-46-34(25)33)23-13-15-28(31(20-23)45-3)40-36(44)30-19-24-9-7-8-12-29(24)42(30)2/h4-16,19-22H,17-18H2,1-3H3,(H2,37,39)(H,38,43)(H,40,44)
InChIKeyRPQNALAQPBIVGZ-UHFFFAOYSA-N
XLogP6.56
TPSA114.51 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.77
LogP ≤ 56.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(-c2csc3c(C=CC(=O)NCCN(C)c4ccccc4)cnc(N)c23)ccc1NC(=O)c1cc2ccccc2n1C.
What is the InChIKey of 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?
The InChIKey is RPQNALAQPBIVGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34N6O3S/c1-41(26-10-5-4-6-11-26)18-17-38-32(43)16-14-25-21-39-35(37)33-27(22-46-34(25)33)23-13-15-28(31(20-23)45-3)40-36(44)30-19-24-9-7-8-12-29(24)42(30)2/h4-16,19-22H,17-18H2,1-3H3,(H2,37,39)(H,38,43)(H,40,44).
What are the key properties of 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?
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 has a molecular weight of 630.77 g/mol, XLogP of 6.56, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 69280443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).