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

C26H24ClN3O2S — CID 93479947

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

N-[3-[(S)-(4-chlorophenyl)-[(6-methyl-2-pyridinyl)amino]methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide (PubChem CID 93479947) has the molecular formula C26H24ClN3O2S and a molecular weight of 478.02 g/mol. Its IUPAC name is N-[3-[(S)-(4-chlorophenyl)-[(6-methyl-2-pyridinyl)amino]methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-[(S)-(4-chlorophenyl)-[(6-methyl-2-pyridinyl)amino]methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide
• PubChem CID: 93479947
• Molecular Formula: C26H24ClN3O2S
• Molecular Weight: 478.02 g/mol
• Exact Mass: 477.13
• IUPAC Name: N-[3-[(S)-(4-chlorophenyl)-[(6-methyl-2-pyridinyl)amino]methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide
• SMILES: Cc1cccc(N[C@@H](c2ccc(Cl)cc2)c2c(NC(=O)c3ccco3)sc3c2CCCC3)n1
• InChI: InChI=1S/C26H24ClN3O2S/c1-16-6-4-10-22(28-16)29-24(17-11-13-18(27)14-12-17)23-19-7-2-3-9-21(19)33-26(23)30-25(31)20-8-5-15-32-20/h4-6,8,10-15,24H,2-3,7,9H2,1H3,(H,28,29)(H,30,31)/t24-/m0/s1
• InChIKey: UXTNBXNMWWCNJY-DEOSSOPVSA-N
• XLogP: 7.03
• TPSA: 67.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.02
LogP ≤ 5	7.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[3-[(S)-(4-chlorophenyl)-[(6-methyl-2-pyridinyl)amino]methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide (CID 93479947) is N-[3-[(S)-(4-chlorophenyl)-[(6-methyl-2-pyridinyl)amino]methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide.

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

The canonical SMILES for N-[3-[(S)-(4-chlorophenyl)-[(6-methyl-2-pyridinyl)amino]methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide is Cc1cccc(N[C@@H](c2ccc(Cl)cc2)c2c(NC(=O)c3ccco3)sc3c2CCCC3)n1.

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

The InChIKey is UXTNBXNMWWCNJY-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H24ClN3O2S/c1-16-6-4-10-22(28-16)29-24(17-11-13-18(27)14-12-17)23-19-7-2-3-9-21(19)33-26(23)30-25(31)20-8-5-15-32-20/h4-6,8,10-15,24H,2-3,7,9H2,1H3,(H,28,29)(H,30,31)/t24-/m0/s1.

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

N-[3-[(S)-(4-chlorophenyl)-[(6-methyl-2-pyridinyl)amino]methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide has a molecular weight of 478.02 g/mol, XLogP of 7.03, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(S)-(4-chlorophenyl)-[(6-methyl-2-pyridinyl)amino]methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide is sourced from PubChem (CID 93479947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).