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

C28H29N3O3S — CID 93480614

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

N-[3-[(R)-(4-ethoxyphenyl)-[(6-methyl-2-pyridinyl)amino]methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide (PubChem CID 93480614) has the molecular formula C28H29N3O3S and a molecular weight of 487.63 g/mol. Its IUPAC name is N-[3-[(R)-(4-ethoxyphenyl)-[(6-methyl-2-pyridinyl)amino]methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-[(R)-(4-ethoxyphenyl)-[(6-methyl-2-pyridinyl)amino]methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide
• PubChem CID: 93480614
• Molecular Formula: C28H29N3O3S
• Molecular Weight: 487.63 g/mol
• Exact Mass: 487.19
• IUPAC Name: N-[3-[(R)-(4-ethoxyphenyl)-[(6-methyl-2-pyridinyl)amino]methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide
• SMILES: CCOc1ccc([C@@H](Nc2cccc(C)n2)c2c(NC(=O)c3ccco3)sc3c2CCCC3)cc1
• InChI: InChI=1S/C28H29N3O3S/c1-3-33-20-15-13-19(14-16-20)26(30-24-12-6-8-18(2)29-24)25-21-9-4-5-11-23(21)35-28(25)31-27(32)22-10-7-17-34-22/h6-8,10,12-17,26H,3-5,9,11H2,1-2H3,(H,29,30)(H,31,32)/t26-/m1/s1
• InChIKey: SBYJXGOUCJKHQS-AREMUKBSSA-N
• XLogP: 6.78
• TPSA: 76.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.63
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[3-[(R)-(4-ethoxyphenyl)-[(6-methyl-2-pyridinyl)amino]methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide (CID 93480614) is N-[3-[(R)-(4-ethoxyphenyl)-[(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-[(R)-(4-ethoxyphenyl)-[(6-methyl-2-pyridinyl)amino]methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide?

The canonical SMILES for N-[3-[(R)-(4-ethoxyphenyl)-[(6-methyl-2-pyridinyl)amino]methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide is CCOc1ccc([C@@H](Nc2cccc(C)n2)c2c(NC(=O)c3ccco3)sc3c2CCCC3)cc1.

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

The InChIKey is SBYJXGOUCJKHQS-AREMUKBSSA-N. The full InChI is InChI=1S/C28H29N3O3S/c1-3-33-20-15-13-19(14-16-20)26(30-24-12-6-8-18(2)29-24)25-21-9-4-5-11-23(21)35-28(25)31-27(32)22-10-7-17-34-22/h6-8,10,12-17,26H,3-5,9,11H2,1-2H3,(H,29,30)(H,31,32)/t26-/m1/s1.

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

N-[3-[(R)-(4-ethoxyphenyl)-[(6-methyl-2-pyridinyl)amino]methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide has a molecular weight of 487.63 g/mol, XLogP of 6.78, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(R)-(4-ethoxyphenyl)-[(6-methyl-2-pyridinyl)amino]methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide is sourced from PubChem (CID 93480614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).