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

C25H24N4O2S — CID 93479962

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

N-[3-[(S)-[(4-methyl-2-pyridinyl)amino]-pyridin-2-ylmethyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide (PubChem CID 93479962) has the molecular formula C25H24N4O2S and a molecular weight of 444.56 g/mol. Its IUPAC name is N-[3-[(S)-[(4-methyl-2-pyridinyl)amino]-pyridin-2-ylmethyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-[(S)-[(4-methyl-2-pyridinyl)amino]-pyridin-2-ylmethyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide
• PubChem CID: 93479962
• Molecular Formula: C25H24N4O2S
• Molecular Weight: 444.56 g/mol
• Exact Mass: 444.16
• IUPAC Name: N-[3-[(S)-[(4-methyl-2-pyridinyl)amino]-pyridin-2-ylmethyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide
• SMILES: Cc1ccnc(N[C@H](c2ccccn2)c2c(NC(=O)c3ccco3)sc3c2CCCC3)c1
• InChI: InChI=1S/C25H24N4O2S/c1-16-11-13-27-21(15-16)28-23(18-8-4-5-12-26-18)22-17-7-2-3-10-20(17)32-25(22)29-24(30)19-9-6-14-31-19/h4-6,8-9,11-15,23H,2-3,7,10H2,1H3,(H,27,28)(H,29,30)/t23-/m1/s1
• InChIKey: AVZSLVDLFRGVAX-HSZRJFAPSA-N
• XLogP: 5.77
• TPSA: 80.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.56
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[3-[(S)-[(4-methyl-2-pyridinyl)amino]-pyridin-2-ylmethyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide (CID 93479962) is N-[3-[(S)-[(4-methyl-2-pyridinyl)amino]-pyridin-2-ylmethyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide.

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

The canonical SMILES for N-[3-[(S)-[(4-methyl-2-pyridinyl)amino]-pyridin-2-ylmethyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide is Cc1ccnc(N[C@H](c2ccccn2)c2c(NC(=O)c3ccco3)sc3c2CCCC3)c1.

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

The InChIKey is AVZSLVDLFRGVAX-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H24N4O2S/c1-16-11-13-27-21(15-16)28-23(18-8-4-5-12-26-18)22-17-7-2-3-10-20(17)32-25(22)29-24(30)19-9-6-14-31-19/h4-6,8-9,11-15,23H,2-3,7,10H2,1H3,(H,27,28)(H,29,30)/t23-/m1/s1.

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

N-[3-[(S)-[(4-methyl-2-pyridinyl)amino]-pyridin-2-ylmethyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide has a molecular weight of 444.56 g/mol, XLogP of 5.77, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(S)-[(4-methyl-2-pyridinyl)amino]-pyridin-2-ylmethyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide is sourced from PubChem (CID 93479962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).