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

C27H27N3O3S — CID 46740687

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

N-[3-[(4-ethoxyphenyl)-(pyridin-2-ylamino)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide (PubChem CID 46740687) has the molecular formula C27H27N3O3S and a molecular weight of 473.60 g/mol. Its IUPAC name is N-[3-[(4-ethoxyphenyl)-(pyridin-2-ylamino)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-[(4-ethoxyphenyl)-(pyridin-2-ylamino)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide
• PubChem CID: 46740687
• Molecular Formula: C27H27N3O3S
• Molecular Weight: 473.60 g/mol
• Exact Mass: 473.18
• IUPAC Name: N-[3-[(4-ethoxyphenyl)-(pyridin-2-ylamino)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide
• SMILES: CCOc1ccc(C(Nc2ccccn2)c2c(NC(=O)c3ccco3)sc3c2CCCC3)cc1
• InChI: InChI=1S/C27H27N3O3S/c1-2-32-19-14-12-18(13-15-19)25(29-23-11-5-6-16-28-23)24-20-8-3-4-10-22(20)34-27(24)30-26(31)21-9-7-17-33-21/h5-7,9,11-17,25H,2-4,8,10H2,1H3,(H,28,29)(H,30,31)
• InChIKey: LVFBUMDRJASUQX-UHFFFAOYSA-N
• XLogP: 6.47
• TPSA: 76.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.60
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[3-[(4-ethoxyphenyl)-(pyridin-2-ylamino)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide (CID 46740687) is N-[3-[(4-ethoxyphenyl)-(pyridin-2-ylamino)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide.

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

The canonical SMILES for N-[3-[(4-ethoxyphenyl)-(pyridin-2-ylamino)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide is CCOc1ccc(C(Nc2ccccn2)c2c(NC(=O)c3ccco3)sc3c2CCCC3)cc1.

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

The InChIKey is LVFBUMDRJASUQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O3S/c1-2-32-19-14-12-18(13-15-19)25(29-23-11-5-6-16-28-23)24-20-8-3-4-10-22(20)34-27(24)30-26(31)21-9-7-17-33-21/h5-7,9,11-17,25H,2-4,8,10H2,1H3,(H,28,29)(H,30,31).

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

N-[3-[(4-ethoxyphenyl)-(pyridin-2-ylamino)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide has a molecular weight of 473.60 g/mol, XLogP of 6.47, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(4-ethoxyphenyl)-(pyridin-2-ylamino)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide is sourced from PubChem (CID 46740687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).