N-[3-[(S)-(2,5-dimethoxyphenyl)-[(4,6-dimethylpyrimidin-2-yl)amino]methyl]-5-ethylthiophen-2-yl]furan-2-carboxamide

C26H28N4O4S — CID 93480648

About N-[3-[(S)-(2,5-dimethoxyphenyl)-[(4,6-dimethylpyrimidin-2-yl)amino]methyl]-5-ethylthiophen-2-yl]furan-2-carboxamide

N-[3-[(S)-(2,5-dimethoxyphenyl)-[(4,6-dimethylpyrimidin-2-yl)amino]methyl]-5-ethylthiophen-2-yl]furan-2-carboxamide (PubChem CID 93480648) has the molecular formula C26H28N4O4S and a molecular weight of 492.60 g/mol. Its IUPAC name is N-[3-[(S)-(2,5-dimethoxyphenyl)-[(4,6-dimethylpyrimidin-2-yl)amino]methyl]-5-ethylthiophen-2-yl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-[(S)-(2,5-dimethoxyphenyl)-[(4,6-dimethylpyrimidin-2-yl)amino]methyl]-5-ethylthiophen-2-yl]furan-2-carboxamide
• PubChem CID: 93480648
• Molecular Formula: C26H28N4O4S
• Molecular Weight: 492.60 g/mol
• Exact Mass: 492.18
• IUPAC Name: N-[3-[(S)-(2,5-dimethoxyphenyl)-[(4,6-dimethylpyrimidin-2-yl)amino]methyl]-5-ethylthiophen-2-yl]furan-2-carboxamide
• SMILES: CCc1cc([C@@H](Nc2nc(C)cc(C)n2)c2cc(OC)ccc2OC)c(NC(=O)c2ccco2)s1
• InChI: InChI=1S/C26H28N4O4S/c1-6-18-14-20(25(35-18)30-24(31)22-8-7-11-34-22)23(29-26-27-15(2)12-16(3)28-26)19-13-17(32-4)9-10-21(19)33-5/h7-14,23H,6H2,1-5H3,(H,30,31)(H,27,28,29)/t23-/m0/s1
• InChIKey: ZPODTVRRVOPNHO-QHCPKHFHSA-N
• XLogP: 5.78
• TPSA: 98.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.60
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[3-[(S)-(2,5-dimethoxyphenyl)-[(4,6-dimethylpyrimidin-2-yl)amino]methyl]-5-ethylthiophen-2-yl]furan-2-carboxamide?

The IUPAC name of N-[3-[(S)-(2,5-dimethoxyphenyl)-[(4,6-dimethylpyrimidin-2-yl)amino]methyl]-5-ethylthiophen-2-yl]furan-2-carboxamide (CID 93480648) is N-[3-[(S)-(2,5-dimethoxyphenyl)-[(4,6-dimethylpyrimidin-2-yl)amino]methyl]-5-ethylthiophen-2-yl]furan-2-carboxamide.

What is the SMILES notation for N-[3-[(S)-(2,5-dimethoxyphenyl)-[(4,6-dimethylpyrimidin-2-yl)amino]methyl]-5-ethylthiophen-2-yl]furan-2-carboxamide?

The canonical SMILES for N-[3-[(S)-(2,5-dimethoxyphenyl)-[(4,6-dimethylpyrimidin-2-yl)amino]methyl]-5-ethylthiophen-2-yl]furan-2-carboxamide is CCc1cc([C@@H](Nc2nc(C)cc(C)n2)c2cc(OC)ccc2OC)c(NC(=O)c2ccco2)s1.

What is the InChIKey of N-[3-[(S)-(2,5-dimethoxyphenyl)-[(4,6-dimethylpyrimidin-2-yl)amino]methyl]-5-ethylthiophen-2-yl]furan-2-carboxamide?

The InChIKey is ZPODTVRRVOPNHO-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H28N4O4S/c1-6-18-14-20(25(35-18)30-24(31)22-8-7-11-34-22)23(29-26-27-15(2)12-16(3)28-26)19-13-17(32-4)9-10-21(19)33-5/h7-14,23H,6H2,1-5H3,(H,30,31)(H,27,28,29)/t23-/m0/s1.

What are the key properties of N-[3-[(S)-(2,5-dimethoxyphenyl)-[(4,6-dimethylpyrimidin-2-yl)amino]methyl]-5-ethylthiophen-2-yl]furan-2-carboxamide?

N-[3-[(S)-(2,5-dimethoxyphenyl)-[(4,6-dimethylpyrimidin-2-yl)amino]methyl]-5-ethylthiophen-2-yl]furan-2-carboxamide has a molecular weight of 492.60 g/mol, XLogP of 5.78, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(S)-(2,5-dimethoxyphenyl)-[(4,6-dimethylpyrimidin-2-yl)amino]methyl]-5-ethylthiophen-2-yl]furan-2-carboxamide is sourced from PubChem (CID 93480648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).