N-[4-[7-[(E)-3-acetamidoprop-1-enyl]-4-aminothieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide

C29H27N5O3S — CID 18451394

IUPACN-[4-[7-[(E)-3-acetamidoprop-1-enyl]-4-aminothieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide
SMILESCOc1cc(-c2csc3c(/C=C/CNC(C)=O)cnc(N)c23)ccc1NC(=O)c1cc2ccccc2n1C
InChIInChI=1S/C29H27N5O3S/c1-17(35)31-12-6-8-20-15-32-28(30)26-21(16-38-27(20)26)18-10-11-22(25(14-18)37-3)33-29(36)24-13-19-7-4-5-9-23(19)34(24)2/h4-11,13-16H,12H2,1-3H3,(H2,30,32)(H,31,35)(H,33,36)/b8-6+
InChIKeyOSBSHONVJZRYJR-SOFGYWHQSA-N
MW525.63 g/mol
LogP5.45
Rot. Bonds7

About N-[4-[7-[(E)-3-acetamidoprop-1-enyl]-4-aminothieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide

N-[4-[7-[(E)-3-acetamidoprop-1-enyl]-4-aminothieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide (PubChem CID 18451394) has the molecular formula C29H27N5O3S and a molecular weight of 525.63 g/mol. Its IUPAC name is N-[4-[7-[(E)-3-acetamidoprop-1-enyl]-4-aminothieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide.

Molecular Properties

Compound NameN-[4-[7-[(E)-3-acetamidoprop-1-enyl]-4-aminothieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide
PubChem CID18451394
Molecular FormulaC29H27N5O3S
Molecular Weight525.63 g/mol
Exact Mass525.18
IUPAC NameN-[4-[7-[(E)-3-acetamidoprop-1-enyl]-4-aminothieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide
SMILESCOc1cc(-c2csc3c(/C=C/CNC(C)=O)cnc(N)c23)ccc1NC(=O)c1cc2ccccc2n1C
InChIInChI=1S/C29H27N5O3S/c1-17(35)31-12-6-8-20-15-32-28(30)26-21(16-38-27(20)26)18-10-11-22(25(14-18)37-3)33-29(36)24-13-19-7-4-5-9-23(19)34(24)2/h4-11,13-16H,12H2,1-3H3,(H2,30,32)(H,31,35)(H,33,36)/b8-6+
InChIKeyOSBSHONVJZRYJR-SOFGYWHQSA-N
XLogP5.45
TPSA111.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.63
LogP ≤ 55.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-[7-[(E)-3-acetamidoprop-1-enyl]-4-aminothieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide?
The IUPAC name of N-[4-[7-[(E)-3-acetamidoprop-1-enyl]-4-aminothieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide (CID 18451394) is N-[4-[7-[(E)-3-acetamidoprop-1-enyl]-4-aminothieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide.
What is the SMILES notation for N-[4-[7-[(E)-3-acetamidoprop-1-enyl]-4-aminothieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide?
The canonical SMILES for N-[4-[7-[(E)-3-acetamidoprop-1-enyl]-4-aminothieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide is COc1cc(-c2csc3c(/C=C/CNC(C)=O)cnc(N)c23)ccc1NC(=O)c1cc2ccccc2n1C.
What is the InChIKey of N-[4-[7-[(E)-3-acetamidoprop-1-enyl]-4-aminothieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide?
The InChIKey is OSBSHONVJZRYJR-SOFGYWHQSA-N. The full InChI is InChI=1S/C29H27N5O3S/c1-17(35)31-12-6-8-20-15-32-28(30)26-21(16-38-27(20)26)18-10-11-22(25(14-18)37-3)33-29(36)24-13-19-7-4-5-9-23(19)34(24)2/h4-11,13-16H,12H2,1-3H3,(H2,30,32)(H,31,35)(H,33,36)/b8-6+.
What are the key properties of N-[4-[7-[(E)-3-acetamidoprop-1-enyl]-4-aminothieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide?
N-[4-[7-[(E)-3-acetamidoprop-1-enyl]-4-aminothieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide has a molecular weight of 525.63 g/mol, XLogP of 5.45, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[7-[(E)-3-acetamidoprop-1-enyl]-4-aminothieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide is sourced from PubChem (CID 18451394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).