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

C25H22FN3O2S — CID 93479953

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

N-[3-[(S)-(2-fluorophenyl)-(pyridin-2-ylamino)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide (PubChem CID 93479953) has the molecular formula C25H22FN3O2S and a molecular weight of 447.54 g/mol. Its IUPAC name is N-[3-[(S)-(2-fluorophenyl)-(pyridin-2-ylamino)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-[(S)-(2-fluorophenyl)-(pyridin-2-ylamino)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide
• PubChem CID: 93479953
• Molecular Formula: C25H22FN3O2S
• Molecular Weight: 447.54 g/mol
• Exact Mass: 447.14
• IUPAC Name: N-[3-[(S)-(2-fluorophenyl)-(pyridin-2-ylamino)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide
• SMILES: O=C(Nc1sc2c(c1[C@@H](Nc1ccccn1)c1ccccc1F)CCCC2)c1ccco1
• InChI: InChI=1S/C25H22FN3O2S/c26-18-10-3-1-8-16(18)23(28-21-13-5-6-14-27-21)22-17-9-2-4-12-20(17)32-25(22)29-24(30)19-11-7-15-31-19/h1,3,5-8,10-11,13-15,23H,2,4,9,12H2,(H,27,28)(H,29,30)/t23-/m0/s1
• InChIKey: ZRVMTOCALMPVHW-QHCPKHFHSA-N
• XLogP: 6.21
• TPSA: 67.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.54
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[3-[(S)-(2-fluorophenyl)-(pyridin-2-ylamino)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide (CID 93479953) is N-[3-[(S)-(2-fluorophenyl)-(pyridin-2-ylamino)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide.

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

The canonical SMILES for N-[3-[(S)-(2-fluorophenyl)-(pyridin-2-ylamino)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide is O=C(Nc1sc2c(c1[C@@H](Nc1ccccn1)c1ccccc1F)CCCC2)c1ccco1.

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

The InChIKey is ZRVMTOCALMPVHW-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H22FN3O2S/c26-18-10-3-1-8-16(18)23(28-21-13-5-6-14-27-21)22-17-9-2-4-12-20(17)32-25(22)29-24(30)19-11-7-15-31-19/h1,3,5-8,10-11,13-15,23H,2,4,9,12H2,(H,27,28)(H,29,30)/t23-/m0/s1.

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

N-[3-[(S)-(2-fluorophenyl)-(pyridin-2-ylamino)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide has a molecular weight of 447.54 g/mol, XLogP of 6.21, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(S)-(2-fluorophenyl)-(pyridin-2-ylamino)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide is sourced from PubChem (CID 93479953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).