N-[(4-chlorophenyl)-thiophen-2-ylmethyl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide

C23H18ClN3O2S2 — CID 55866568

About N-[(4-chlorophenyl)-thiophen-2-ylmethyl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide

N-[(4-chlorophenyl)-thiophen-2-ylmethyl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide (PubChem CID 55866568) has the molecular formula C23H18ClN3O2S2 and a molecular weight of 468.00 g/mol. Its IUPAC name is N-[(4-chlorophenyl)-thiophen-2-ylmethyl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide.

Molecular Properties

• Compound Name: N-[(4-chlorophenyl)-thiophen-2-ylmethyl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide
• PubChem CID: 55866568
• Molecular Formula: C23H18ClN3O2S2
• Molecular Weight: 468.00 g/mol
• Exact Mass: 467.05
• IUPAC Name: N-[(4-chlorophenyl)-thiophen-2-ylmethyl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide
• SMILES: C=CCn1c(=S)[nH]c2cc(C(=O)NC(c3ccc(Cl)cc3)c3cccs3)ccc2c1=O
• InChI: InChI=1S/C23H18ClN3O2S2/c1-2-11-27-22(29)17-10-7-15(13-18(17)25-23(27)30)21(28)26-20(19-4-3-12-31-19)14-5-8-16(24)9-6-14/h2-10,12-13,20H,1,11H2,(H,25,30)(H,26,28)
• InChIKey: KMHWNRCAEDHIBT-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 66.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.00
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)-thiophen-2-ylmethyl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide?

The IUPAC name of N-[(4-chlorophenyl)-thiophen-2-ylmethyl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide (CID 55866568) is N-[(4-chlorophenyl)-thiophen-2-ylmethyl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide.

What is the SMILES notation for N-[(4-chlorophenyl)-thiophen-2-ylmethyl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide?

The canonical SMILES for N-[(4-chlorophenyl)-thiophen-2-ylmethyl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide is C=CCn1c(=S)[nH]c2cc(C(=O)NC(c3ccc(Cl)cc3)c3cccs3)ccc2c1=O.

What is the InChIKey of N-[(4-chlorophenyl)-thiophen-2-ylmethyl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide?

The InChIKey is KMHWNRCAEDHIBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClN3O2S2/c1-2-11-27-22(29)17-10-7-15(13-18(17)25-23(27)30)21(28)26-20(19-4-3-12-31-19)14-5-8-16(24)9-6-14/h2-10,12-13,20H,1,11H2,(H,25,30)(H,26,28).

What are the key properties of N-[(4-chlorophenyl)-thiophen-2-ylmethyl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide?

N-[(4-chlorophenyl)-thiophen-2-ylmethyl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide has a molecular weight of 468.00 g/mol, XLogP of 5.48, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-chlorophenyl)-thiophen-2-ylmethyl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide is sourced from PubChem (CID 55866568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).