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

C32H34N6O2S — CID 18451020

IUPACN-[4-[4-amino-7-[(E)-3-(4-methylpiperazin-1-yl)prop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide
SMILESCOc1cc(-c2csc3c(/C=C/CN4CCN(C)CC4)cnc(N)c23)ccc1NC(=O)c1cc2ccccc2n1C
InChIInChI=1S/C32H34N6O2S/c1-36-13-15-38(16-14-36)12-6-8-23-19-34-31(33)29-24(20-41-30(23)29)21-10-11-25(28(18-21)40-3)35-32(39)27-17-22-7-4-5-9-26(22)37(27)2/h4-11,17-20H,12-16H2,1-3H3,(H2,33,34)(H,35,39)/b8-6+
InChIKeyNDNFHQMGFQRRBP-SOFGYWHQSA-N
MW566.73 g/mol
LogP5.56
Rot. Bonds7

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

N-[4-[4-amino-7-[(E)-3-(4-methylpiperazin-1-yl)prop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide (PubChem CID 18451020) has the molecular formula C32H34N6O2S and a molecular weight of 566.73 g/mol. Its IUPAC name is N-[4-[4-amino-7-[(E)-3-(4-methylpiperazin-1-yl)prop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide.

Molecular Properties

Compound NameN-[4-[4-amino-7-[(E)-3-(4-methylpiperazin-1-yl)prop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide
PubChem CID18451020
Molecular FormulaC32H34N6O2S
Molecular Weight566.73 g/mol
Exact Mass566.25
IUPAC NameN-[4-[4-amino-7-[(E)-3-(4-methylpiperazin-1-yl)prop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide
SMILESCOc1cc(-c2csc3c(/C=C/CN4CCN(C)CC4)cnc(N)c23)ccc1NC(=O)c1cc2ccccc2n1C
InChIInChI=1S/C32H34N6O2S/c1-36-13-15-38(16-14-36)12-6-8-23-19-34-31(33)29-24(20-41-30(23)29)21-10-11-25(28(18-21)40-3)35-32(39)27-17-22-7-4-5-9-26(22)37(27)2/h4-11,17-20H,12-16H2,1-3H3,(H2,33,34)(H,35,39)/b8-6+
InChIKeyNDNFHQMGFQRRBP-SOFGYWHQSA-N
XLogP5.56
TPSA88.65 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.73
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[4-[4-amino-7-[(E)-3-(4-methylpiperazin-1-yl)prop-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-[(E)-3-(4-methylpiperazin-1-yl)prop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide?
The IUPAC name of N-[4-[4-amino-7-[(E)-3-(4-methylpiperazin-1-yl)prop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide (CID 18451020) is N-[4-[4-amino-7-[(E)-3-(4-methylpiperazin-1-yl)prop-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-[(E)-3-(4-methylpiperazin-1-yl)prop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide?
The canonical SMILES for N-[4-[4-amino-7-[(E)-3-(4-methylpiperazin-1-yl)prop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide is COc1cc(-c2csc3c(/C=C/CN4CCN(C)CC4)cnc(N)c23)ccc1NC(=O)c1cc2ccccc2n1C.
What is the InChIKey of N-[4-[4-amino-7-[(E)-3-(4-methylpiperazin-1-yl)prop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide?
The InChIKey is NDNFHQMGFQRRBP-SOFGYWHQSA-N. The full InChI is InChI=1S/C32H34N6O2S/c1-36-13-15-38(16-14-36)12-6-8-23-19-34-31(33)29-24(20-41-30(23)29)21-10-11-25(28(18-21)40-3)35-32(39)27-17-22-7-4-5-9-26(22)37(27)2/h4-11,17-20H,12-16H2,1-3H3,(H2,33,34)(H,35,39)/b8-6+.
What are the key properties of N-[4-[4-amino-7-[(E)-3-(4-methylpiperazin-1-yl)prop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide?
N-[4-[4-amino-7-[(E)-3-(4-methylpiperazin-1-yl)prop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide has a molecular weight of 566.73 g/mol, XLogP of 5.56, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-amino-7-[(E)-3-(4-methylpiperazin-1-yl)prop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide is sourced from PubChem (CID 18451020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).