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

C25H26N4O4S — CID 93480319

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

N-[3-[(S)-(2,3-dimethoxyphenyl)-[(4,6-dimethylpyrimidin-2-yl)amino]methyl]-5-methylthiophen-2-yl]furan-2-carboxamide (PubChem CID 93480319) has the molecular formula C25H26N4O4S and a molecular weight of 478.57 g/mol. Its IUPAC name is N-[3-[(S)-(2,3-dimethoxyphenyl)-[(4,6-dimethylpyrimidin-2-yl)amino]methyl]-5-methylthiophen-2-yl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-[(S)-(2,3-dimethoxyphenyl)-[(4,6-dimethylpyrimidin-2-yl)amino]methyl]-5-methylthiophen-2-yl]furan-2-carboxamide
• PubChem CID: 93480319
• Molecular Formula: C25H26N4O4S
• Molecular Weight: 478.57 g/mol
• Exact Mass: 478.17
• IUPAC Name: N-[3-[(S)-(2,3-dimethoxyphenyl)-[(4,6-dimethylpyrimidin-2-yl)amino]methyl]-5-methylthiophen-2-yl]furan-2-carboxamide
• SMILES: COc1cccc([C@H](Nc2nc(C)cc(C)n2)c2cc(C)sc2NC(=O)c2ccco2)c1OC
• InChI: InChI=1S/C25H26N4O4S/c1-14-12-15(2)27-25(26-14)28-21(17-8-6-9-19(31-4)22(17)32-5)18-13-16(3)34-24(18)29-23(30)20-10-7-11-33-20/h6-13,21H,1-5H3,(H,29,30)(H,26,27,28)/t21-/m0/s1
• InChIKey: IBHDUSLWDMTIAI-NRFANRHFSA-N
• XLogP: 5.53
• TPSA: 98.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.57
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[3-[(S)-(2,3-dimethoxyphenyl)-[(4,6-dimethylpyrimidin-2-yl)amino]methyl]-5-methylthiophen-2-yl]furan-2-carboxamide (CID 93480319) is N-[3-[(S)-(2,3-dimethoxyphenyl)-[(4,6-dimethylpyrimidin-2-yl)amino]methyl]-5-methylthiophen-2-yl]furan-2-carboxamide.

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

The canonical SMILES for N-[3-[(S)-(2,3-dimethoxyphenyl)-[(4,6-dimethylpyrimidin-2-yl)amino]methyl]-5-methylthiophen-2-yl]furan-2-carboxamide is COc1cccc([C@H](Nc2nc(C)cc(C)n2)c2cc(C)sc2NC(=O)c2ccco2)c1OC.

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

The InChIKey is IBHDUSLWDMTIAI-NRFANRHFSA-N. The full InChI is InChI=1S/C25H26N4O4S/c1-14-12-15(2)27-25(26-14)28-21(17-8-6-9-19(31-4)22(17)32-5)18-13-16(3)34-24(18)29-23(30)20-10-7-11-33-20/h6-13,21H,1-5H3,(H,29,30)(H,26,27,28)/t21-/m0/s1.

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

N-[3-[(S)-(2,3-dimethoxyphenyl)-[(4,6-dimethylpyrimidin-2-yl)amino]methyl]-5-methylthiophen-2-yl]furan-2-carboxamide has a molecular weight of 478.57 g/mol, XLogP of 5.53, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(S)-(2,3-dimethoxyphenyl)-[(4,6-dimethylpyrimidin-2-yl)amino]methyl]-5-methylthiophen-2-yl]furan-2-carboxamide is sourced from PubChem (CID 93480319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).