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

C28H27N5O4S2 — CID 18451049

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

N-[4-[4-amino-7-[(E)-3-(methanesulfonamido)prop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide (PubChem CID 18451049) has the molecular formula C28H27N5O4S2 and a molecular weight of 561.69 g/mol. Its IUPAC name is N-[4-[4-amino-7-[(E)-3-(methanesulfonamido)prop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-[4-amino-7-[(E)-3-(methanesulfonamido)prop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide
• PubChem CID: 18451049
• Molecular Formula: C28H27N5O4S2
• Molecular Weight: 561.69 g/mol
• Exact Mass: 561.15
• IUPAC Name: N-[4-[4-amino-7-[(E)-3-(methanesulfonamido)prop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide
• SMILES: COc1cc(-c2csc3c(/C=C/CNS(C)(=O)=O)cnc(N)c23)ccc1NC(=O)c1cc2ccccc2n1C
• InChI: InChI=1S/C28H27N5O4S2/c1-33-22-9-5-4-7-18(22)13-23(33)28(34)32-21-11-10-17(14-24(21)37-2)20-16-38-26-19(15-30-27(29)25(20)26)8-6-12-31-39(3,35)36/h4-11,13-16,31H,12H2,1-3H3,(H2,29,30)(H,32,34)/b8-6+
• InChIKey: PPMIDRHAKGRIKM-SOFGYWHQSA-N
• XLogP: 4.86
• TPSA: 128.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.69
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-amino-7-[(E)-3-(methanesulfonamido)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-(methanesulfonamido)prop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide (CID 18451049) is N-[4-[4-amino-7-[(E)-3-(methanesulfonamido)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-(methanesulfonamido)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-(methanesulfonamido)prop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide is COc1cc(-c2csc3c(/C=C/CNS(C)(=O)=O)cnc(N)c23)ccc1NC(=O)c1cc2ccccc2n1C.

What is the InChIKey of N-[4-[4-amino-7-[(E)-3-(methanesulfonamido)prop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide?

The InChIKey is PPMIDRHAKGRIKM-SOFGYWHQSA-N. The full InChI is InChI=1S/C28H27N5O4S2/c1-33-22-9-5-4-7-18(22)13-23(33)28(34)32-21-11-10-17(14-24(21)37-2)20-16-38-26-19(15-30-27(29)25(20)26)8-6-12-31-39(3,35)36/h4-11,13-16,31H,12H2,1-3H3,(H2,29,30)(H,32,34)/b8-6+.

What are the key properties of N-[4-[4-amino-7-[(E)-3-(methanesulfonamido)prop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide?

N-[4-[4-amino-7-[(E)-3-(methanesulfonamido)prop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide has a molecular weight of 561.69 g/mol, XLogP of 4.86, 8 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-[(E)-3-(methanesulfonamido)prop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide is sourced from PubChem (CID 18451049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).