N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-oxochromene-3-carboxamide

C27H23N3O3S2 — CID 4071859

About N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-oxochromene-3-carboxamide

N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-oxochromene-3-carboxamide (PubChem CID 4071859) has the molecular formula C27H23N3O3S2 and a molecular weight of 501.63 g/mol. Its IUPAC name is N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-oxochromene-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-oxochromene-3-carboxamide
• PubChem CID: 4071859
• Molecular Formula: C27H23N3O3S2
• Molecular Weight: 501.63 g/mol
• Exact Mass: 501.12
• IUPAC Name: N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-oxochromene-3-carboxamide
• SMILES: CC(C)N1CCc2c(sc(NC(=O)c3cc4ccccc4oc3=O)c2-c2nc3ccccc3s2)C1
• InChI: InChI=1S/C27H23N3O3S2/c1-15(2)30-12-11-17-22(14-30)35-26(23(17)25-28-19-8-4-6-10-21(19)34-25)29-24(31)18-13-16-7-3-5-9-20(16)33-27(18)32/h3-10,13,15H,11-12,14H2,1-2H3,(H,29,31)
• InChIKey: KGFHKFNWOZOVLM-UHFFFAOYSA-N
• XLogP: 6.15
• TPSA: 75.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.63
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-oxochromene-3-carboxamide?

The IUPAC name of N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-oxochromene-3-carboxamide (CID 4071859) is N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-oxochromene-3-carboxamide.

What is the SMILES notation for N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-oxochromene-3-carboxamide?

The canonical SMILES for N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-oxochromene-3-carboxamide is CC(C)N1CCc2c(sc(NC(=O)c3cc4ccccc4oc3=O)c2-c2nc3ccccc3s2)C1.

What is the InChIKey of N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-oxochromene-3-carboxamide?

The InChIKey is KGFHKFNWOZOVLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N3O3S2/c1-15(2)30-12-11-17-22(14-30)35-26(23(17)25-28-19-8-4-6-10-21(19)34-25)29-24(31)18-13-16-7-3-5-9-20(16)33-27(18)32/h3-10,13,15H,11-12,14H2,1-2H3,(H,29,31).

What are the key properties of N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-oxochromene-3-carboxamide?

N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-oxochromene-3-carboxamide has a molecular weight of 501.63 g/mol, XLogP of 6.15, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-oxochromene-3-carboxamide is sourced from PubChem (CID 4071859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).