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

C33H36N6O2S — CID 11753519

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

N-[4-[4-amino-7-[(E)-3-[(4-aminocyclohexyl)amino]prop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide (PubChem CID 11753519) has the molecular formula C33H36N6O2S and a molecular weight of 580.76 g/mol. Its IUPAC name is N-[4-[4-amino-7-[(E)-3-[(4-aminocyclohexyl)amino]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-[(4-aminocyclohexyl)amino]prop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide
• PubChem CID: 11753519
• Molecular Formula: C33H36N6O2S
• Molecular Weight: 580.76 g/mol
• Exact Mass: 580.26
• IUPAC Name: N-[4-[4-amino-7-[(E)-3-[(4-aminocyclohexyl)amino]prop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide
• SMILES: COc1cc(-c2csc3c(/C=C/CNC4CCC(N)CC4)cnc(N)c23)ccc1NC(=O)c1cc2ccccc2n1C
• InChI: InChI=1S/C33H36N6O2S/c1-39-27-8-4-3-6-21(27)16-28(39)33(40)38-26-14-9-20(17-29(26)41-2)25-19-42-31-22(18-37-32(35)30(25)31)7-5-15-36-24-12-10-23(34)11-13-24/h3-9,14,16-19,23-24,36H,10-13,15,34H2,1-2H3,(H2,35,37)(H,38,40)/b7-5+
• InChIKey: FRQGIFZNGIECRT-FNORWQNLSA-N
• XLogP: 6.17
• TPSA: 120.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.76
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-amino-7-[(E)-3-[(4-aminocyclohexyl)amino]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-aminocyclohexyl)amino]prop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide (CID 11753519) is N-[4-[4-amino-7-[(E)-3-[(4-aminocyclohexyl)amino]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-aminocyclohexyl)amino]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-aminocyclohexyl)amino]prop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide is COc1cc(-c2csc3c(/C=C/CNC4CCC(N)CC4)cnc(N)c23)ccc1NC(=O)c1cc2ccccc2n1C.

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

The InChIKey is FRQGIFZNGIECRT-FNORWQNLSA-N. The full InChI is InChI=1S/C33H36N6O2S/c1-39-27-8-4-3-6-21(27)16-28(39)33(40)38-26-14-9-20(17-29(26)41-2)25-19-42-31-22(18-37-32(35)30(25)31)7-5-15-36-24-12-10-23(34)11-13-24/h3-9,14,16-19,23-24,36H,10-13,15,34H2,1-2H3,(H2,35,37)(H,38,40)/b7-5+.

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

N-[4-[4-amino-7-[(E)-3-[(4-aminocyclohexyl)amino]prop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide has a molecular weight of 580.76 g/mol, XLogP of 6.17, 8 rotatable bonds, 4 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-aminocyclohexyl)amino]prop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide is sourced from PubChem (CID 11753519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).