N-[3-[[(4-methyl-2-pyridinyl)amino]-(4-methylsulfanylphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide

C27H27N3O2S2 — CID 46740690

About N-[3-[[(4-methyl-2-pyridinyl)amino]-(4-methylsulfanylphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide

N-[3-[[(4-methyl-2-pyridinyl)amino]-(4-methylsulfanylphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide (PubChem CID 46740690) has the molecular formula C27H27N3O2S2 and a molecular weight of 489.67 g/mol. Its IUPAC name is N-[3-[[(4-methyl-2-pyridinyl)amino]-(4-methylsulfanylphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-[[(4-methyl-2-pyridinyl)amino]-(4-methylsulfanylphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide
• PubChem CID: 46740690
• Molecular Formula: C27H27N3O2S2
• Molecular Weight: 489.67 g/mol
• Exact Mass: 489.15
• IUPAC Name: N-[3-[[(4-methyl-2-pyridinyl)amino]-(4-methylsulfanylphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide
• SMILES: CSc1ccc(C(Nc2cc(C)ccn2)c2c(NC(=O)c3ccco3)sc3c2CCCC3)cc1
• InChI: InChI=1S/C27H27N3O2S2/c1-17-13-14-28-23(16-17)29-25(18-9-11-19(33-2)12-10-18)24-20-6-3-4-8-22(20)34-27(24)30-26(31)21-7-5-15-32-21/h5,7,9-16,25H,3-4,6,8H2,1-2H3,(H,28,29)(H,30,31)
• InChIKey: WAIVYALREJSBGV-UHFFFAOYSA-N
• XLogP: 7.10
• TPSA: 67.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.67
LogP ≤ 5	7.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[3-[[(4-methyl-2-pyridinyl)amino]-(4-methylsulfanylphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide?

The IUPAC name of N-[3-[[(4-methyl-2-pyridinyl)amino]-(4-methylsulfanylphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide (CID 46740690) is N-[3-[[(4-methyl-2-pyridinyl)amino]-(4-methylsulfanylphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide.

What is the SMILES notation for N-[3-[[(4-methyl-2-pyridinyl)amino]-(4-methylsulfanylphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide?

The canonical SMILES for N-[3-[[(4-methyl-2-pyridinyl)amino]-(4-methylsulfanylphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide is CSc1ccc(C(Nc2cc(C)ccn2)c2c(NC(=O)c3ccco3)sc3c2CCCC3)cc1.

What is the InChIKey of N-[3-[[(4-methyl-2-pyridinyl)amino]-(4-methylsulfanylphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide?

The InChIKey is WAIVYALREJSBGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O2S2/c1-17-13-14-28-23(16-17)29-25(18-9-11-19(33-2)12-10-18)24-20-6-3-4-8-22(20)34-27(24)30-26(31)21-7-5-15-32-21/h5,7,9-16,25H,3-4,6,8H2,1-2H3,(H,28,29)(H,30,31).

What are the key properties of N-[3-[[(4-methyl-2-pyridinyl)amino]-(4-methylsulfanylphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide?

N-[3-[[(4-methyl-2-pyridinyl)amino]-(4-methylsulfanylphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide has a molecular weight of 489.67 g/mol, XLogP of 7.10, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[(4-methyl-2-pyridinyl)amino]-(4-methylsulfanylphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide is sourced from PubChem (CID 46740690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).