N-pyridin-3-yl-2-[(5-pyrimidin-2-ylsulfanylfuran-2-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C23H19N5O2S2 — CID 126102990

About N-pyridin-3-yl-2-[(5-pyrimidin-2-ylsulfanylfuran-2-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

N-pyridin-3-yl-2-[(5-pyrimidin-2-ylsulfanylfuran-2-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 126102990) has the molecular formula C23H19N5O2S2 and a molecular weight of 461.57 g/mol. Its IUPAC name is N-pyridin-3-yl-2-[(5-pyrimidin-2-ylsulfanylfuran-2-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

• Compound Name: N-pyridin-3-yl-2-[(5-pyrimidin-2-ylsulfanylfuran-2-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• PubChem CID: 126102990
• Molecular Formula: C23H19N5O2S2
• Molecular Weight: 461.57 g/mol
• Exact Mass: 461.10
• IUPAC Name: N-pyridin-3-yl-2-[(5-pyrimidin-2-ylsulfanylfuran-2-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• SMILES: O=C(Nc1cccnc1)c1c(N=Cc2ccc(Sc3ncccn3)o2)sc2c1CCCC2
• InChI: InChI=1S/C23H19N5O2S2/c29-21(28-15-5-3-10-24-13-15)20-17-6-1-2-7-18(17)31-22(20)27-14-16-8-9-19(30-16)32-23-25-11-4-12-26-23/h3-5,8-14H,1-2,6-7H2,(H,28,29)
• InChIKey: GHYXRUOVXWSYNP-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 93.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.57
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-pyridin-3-yl-2-[(5-pyrimidin-2-ylsulfanylfuran-2-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The IUPAC name of N-pyridin-3-yl-2-[(5-pyrimidin-2-ylsulfanylfuran-2-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 126102990) is N-pyridin-3-yl-2-[(5-pyrimidin-2-ylsulfanylfuran-2-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

What is the SMILES notation for N-pyridin-3-yl-2-[(5-pyrimidin-2-ylsulfanylfuran-2-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The canonical SMILES for N-pyridin-3-yl-2-[(5-pyrimidin-2-ylsulfanylfuran-2-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is O=C(Nc1cccnc1)c1c(N=Cc2ccc(Sc3ncccn3)o2)sc2c1CCCC2.

What is the InChIKey of N-pyridin-3-yl-2-[(5-pyrimidin-2-ylsulfanylfuran-2-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The InChIKey is GHYXRUOVXWSYNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N5O2S2/c29-21(28-15-5-3-10-24-13-15)20-17-6-1-2-7-18(17)31-22(20)27-14-16-8-9-19(30-16)32-23-25-11-4-12-26-23/h3-5,8-14H,1-2,6-7H2,(H,28,29).

What are the key properties of N-pyridin-3-yl-2-[(5-pyrimidin-2-ylsulfanylfuran-2-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

N-pyridin-3-yl-2-[(5-pyrimidin-2-ylsulfanylfuran-2-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 461.57 g/mol, XLogP of 5.56, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-pyridin-3-yl-2-[(5-pyrimidin-2-ylsulfanylfuran-2-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 126102990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).