N-[3-[(S)-(2,5-dimethoxyphenyl)-(pyridin-2-ylamino)methyl]-4,5-dimethylthiophen-2-yl]furan-2-carboxamide

C25H25N3O4S — CID 93480128

About N-[3-[(S)-(2,5-dimethoxyphenyl)-(pyridin-2-ylamino)methyl]-4,5-dimethylthiophen-2-yl]furan-2-carboxamide

N-[3-[(S)-(2,5-dimethoxyphenyl)-(pyridin-2-ylamino)methyl]-4,5-dimethylthiophen-2-yl]furan-2-carboxamide (PubChem CID 93480128) has the molecular formula C25H25N3O4S and a molecular weight of 463.56 g/mol. Its IUPAC name is N-[3-[(S)-(2,5-dimethoxyphenyl)-(pyridin-2-ylamino)methyl]-4,5-dimethylthiophen-2-yl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-[(S)-(2,5-dimethoxyphenyl)-(pyridin-2-ylamino)methyl]-4,5-dimethylthiophen-2-yl]furan-2-carboxamide
• PubChem CID: 93480128
• Molecular Formula: C25H25N3O4S
• Molecular Weight: 463.56 g/mol
• Exact Mass: 463.16
• IUPAC Name: N-[3-[(S)-(2,5-dimethoxyphenyl)-(pyridin-2-ylamino)methyl]-4,5-dimethylthiophen-2-yl]furan-2-carboxamide
• SMILES: COc1ccc(OC)c([C@H](Nc2ccccn2)c2c(NC(=O)c3ccco3)sc(C)c2C)c1
• InChI: InChI=1S/C25H25N3O4S/c1-15-16(2)33-25(28-24(29)20-8-7-13-32-20)22(15)23(27-21-9-5-6-12-26-21)18-14-17(30-3)10-11-19(18)31-4/h5-14,23H,1-4H3,(H,26,27)(H,28,29)/t23-/m0/s1
• InChIKey: CVKYCYRFGVQJQS-QHCPKHFHSA-N
• XLogP: 5.82
• TPSA: 85.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.56
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[3-[(S)-(2,5-dimethoxyphenyl)-(pyridin-2-ylamino)methyl]-4,5-dimethylthiophen-2-yl]furan-2-carboxamide (CID 93480128) is N-[3-[(S)-(2,5-dimethoxyphenyl)-(pyridin-2-ylamino)methyl]-4,5-dimethylthiophen-2-yl]furan-2-carboxamide.

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

The canonical SMILES for N-[3-[(S)-(2,5-dimethoxyphenyl)-(pyridin-2-ylamino)methyl]-4,5-dimethylthiophen-2-yl]furan-2-carboxamide is COc1ccc(OC)c([C@H](Nc2ccccn2)c2c(NC(=O)c3ccco3)sc(C)c2C)c1.

What is the InChIKey of N-[3-[(S)-(2,5-dimethoxyphenyl)-(pyridin-2-ylamino)methyl]-4,5-dimethylthiophen-2-yl]furan-2-carboxamide?

The InChIKey is CVKYCYRFGVQJQS-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H25N3O4S/c1-15-16(2)33-25(28-24(29)20-8-7-13-32-20)22(15)23(27-21-9-5-6-12-26-21)18-14-17(30-3)10-11-19(18)31-4/h5-14,23H,1-4H3,(H,26,27)(H,28,29)/t23-/m0/s1.

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

N-[3-[(S)-(2,5-dimethoxyphenyl)-(pyridin-2-ylamino)methyl]-4,5-dimethylthiophen-2-yl]furan-2-carboxamide has a molecular weight of 463.56 g/mol, XLogP of 5.82, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(S)-(2,5-dimethoxyphenyl)-(pyridin-2-ylamino)methyl]-4,5-dimethylthiophen-2-yl]furan-2-carboxamide is sourced from PubChem (CID 93480128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).