N-[3-[(S)-(2,3-dimethoxyphenyl)-[(4-methyl-2-pyridinyl)amino]methyl]-5-ethylthiophen-2-yl]furan-2-carboxamide

C26H27N3O4S — CID 93480260

About N-[3-[(S)-(2,3-dimethoxyphenyl)-[(4-methyl-2-pyridinyl)amino]methyl]-5-ethylthiophen-2-yl]furan-2-carboxamide

N-[3-[(S)-(2,3-dimethoxyphenyl)-[(4-methyl-2-pyridinyl)amino]methyl]-5-ethylthiophen-2-yl]furan-2-carboxamide (PubChem CID 93480260) has the molecular formula C26H27N3O4S and a molecular weight of 477.59 g/mol. Its IUPAC name is N-[3-[(S)-(2,3-dimethoxyphenyl)-[(4-methyl-2-pyridinyl)amino]methyl]-5-ethylthiophen-2-yl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-[(S)-(2,3-dimethoxyphenyl)-[(4-methyl-2-pyridinyl)amino]methyl]-5-ethylthiophen-2-yl]furan-2-carboxamide
• PubChem CID: 93480260
• Molecular Formula: C26H27N3O4S
• Molecular Weight: 477.59 g/mol
• Exact Mass: 477.17
• IUPAC Name: N-[3-[(S)-(2,3-dimethoxyphenyl)-[(4-methyl-2-pyridinyl)amino]methyl]-5-ethylthiophen-2-yl]furan-2-carboxamide
• SMILES: CCc1cc([C@@H](Nc2cc(C)ccn2)c2cccc(OC)c2OC)c(NC(=O)c2ccco2)s1
• InChI: InChI=1S/C26H27N3O4S/c1-5-17-15-19(26(34-17)29-25(30)21-10-7-13-33-21)23(28-22-14-16(2)11-12-27-22)18-8-6-9-20(31-3)24(18)32-4/h6-15,23H,5H2,1-4H3,(H,27,28)(H,29,30)/t23-/m0/s1
• InChIKey: ORJOQVXUEKDWCD-QHCPKHFHSA-N
• XLogP: 6.08
• TPSA: 85.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.59
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[3-[(S)-(2,3-dimethoxyphenyl)-[(4-methyl-2-pyridinyl)amino]methyl]-5-ethylthiophen-2-yl]furan-2-carboxamide?

The IUPAC name of N-[3-[(S)-(2,3-dimethoxyphenyl)-[(4-methyl-2-pyridinyl)amino]methyl]-5-ethylthiophen-2-yl]furan-2-carboxamide (CID 93480260) is N-[3-[(S)-(2,3-dimethoxyphenyl)-[(4-methyl-2-pyridinyl)amino]methyl]-5-ethylthiophen-2-yl]furan-2-carboxamide.

What is the SMILES notation for N-[3-[(S)-(2,3-dimethoxyphenyl)-[(4-methyl-2-pyridinyl)amino]methyl]-5-ethylthiophen-2-yl]furan-2-carboxamide?

The canonical SMILES for N-[3-[(S)-(2,3-dimethoxyphenyl)-[(4-methyl-2-pyridinyl)amino]methyl]-5-ethylthiophen-2-yl]furan-2-carboxamide is CCc1cc([C@@H](Nc2cc(C)ccn2)c2cccc(OC)c2OC)c(NC(=O)c2ccco2)s1.

What is the InChIKey of N-[3-[(S)-(2,3-dimethoxyphenyl)-[(4-methyl-2-pyridinyl)amino]methyl]-5-ethylthiophen-2-yl]furan-2-carboxamide?

The InChIKey is ORJOQVXUEKDWCD-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H27N3O4S/c1-5-17-15-19(26(34-17)29-25(30)21-10-7-13-33-21)23(28-22-14-16(2)11-12-27-22)18-8-6-9-20(31-3)24(18)32-4/h6-15,23H,5H2,1-4H3,(H,27,28)(H,29,30)/t23-/m0/s1.

What are the key properties of N-[3-[(S)-(2,3-dimethoxyphenyl)-[(4-methyl-2-pyridinyl)amino]methyl]-5-ethylthiophen-2-yl]furan-2-carboxamide?

N-[3-[(S)-(2,3-dimethoxyphenyl)-[(4-methyl-2-pyridinyl)amino]methyl]-5-ethylthiophen-2-yl]furan-2-carboxamide has a molecular weight of 477.59 g/mol, XLogP of 6.08, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(S)-(2,3-dimethoxyphenyl)-[(4-methyl-2-pyridinyl)amino]methyl]-5-ethylthiophen-2-yl]furan-2-carboxamide is sourced from PubChem (CID 93480260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).