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

C29H31N3O2S — CID 93480622

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

N-[3-[(R)-[(6-methyl-2-pyridinyl)amino]-(4-propan-2-ylphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide (PubChem CID 93480622) has the molecular formula C29H31N3O2S and a molecular weight of 485.65 g/mol. Its IUPAC name is N-[3-[(R)-[(6-methyl-2-pyridinyl)amino]-(4-propan-2-ylphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-[(R)-[(6-methyl-2-pyridinyl)amino]-(4-propan-2-ylphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide
• PubChem CID: 93480622
• Molecular Formula: C29H31N3O2S
• Molecular Weight: 485.65 g/mol
• Exact Mass: 485.21
• IUPAC Name: N-[3-[(R)-[(6-methyl-2-pyridinyl)amino]-(4-propan-2-ylphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide
• SMILES: Cc1cccc(N[C@H](c2ccc(C(C)C)cc2)c2c(NC(=O)c3ccco3)sc3c2CCCC3)n1
• InChI: InChI=1S/C29H31N3O2S/c1-18(2)20-13-15-21(16-14-20)27(31-25-12-6-8-19(3)30-25)26-22-9-4-5-11-24(22)35-29(26)32-28(33)23-10-7-17-34-23/h6-8,10,12-18,27H,4-5,9,11H2,1-3H3,(H,30,31)(H,32,33)/t27-/m1/s1
• InChIKey: SSSKJRBPBTZWEM-HHHXNRCGSA-N
• XLogP: 7.50
• TPSA: 67.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.65
LogP ≤ 5	7.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[3-[(R)-[(6-methyl-2-pyridinyl)amino]-(4-propan-2-ylphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide (CID 93480622) is N-[3-[(R)-[(6-methyl-2-pyridinyl)amino]-(4-propan-2-ylphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide.

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

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

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

The InChIKey is SSSKJRBPBTZWEM-HHHXNRCGSA-N. The full InChI is InChI=1S/C29H31N3O2S/c1-18(2)20-13-15-21(16-14-20)27(31-25-12-6-8-19(3)30-25)26-22-9-4-5-11-24(22)35-29(26)32-28(33)23-10-7-17-34-23/h6-8,10,12-18,27H,4-5,9,11H2,1-3H3,(H,30,31)(H,32,33)/t27-/m1/s1.

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

N-[3-[(R)-[(6-methyl-2-pyridinyl)amino]-(4-propan-2-ylphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide has a molecular weight of 485.65 g/mol, XLogP of 7.50, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(R)-[(6-methyl-2-pyridinyl)amino]-(4-propan-2-ylphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide is sourced from PubChem (CID 93480622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).