1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-[(5-nitrofuran-2-yl)methylamino]-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea

C24H17ClN6O8S2 — CID 21056484

About 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-[(5-nitrofuran-2-yl)methylamino]-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea

1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-[(5-nitrofuran-2-yl)methylamino]-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea (PubChem CID 21056484) has the molecular formula C24H17ClN6O8S2 and a molecular weight of 617.02 g/mol. Its IUPAC name is 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-[(5-nitrofuran-2-yl)methylamino]-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea.

Molecular Properties

• Compound Name: 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-[(5-nitrofuran-2-yl)methylamino]-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea
• PubChem CID: 21056484
• Molecular Formula: C24H17ClN6O8S2
• Molecular Weight: 617.02 g/mol
• Exact Mass: 616.02
• IUPAC Name: 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-[(5-nitrofuran-2-yl)methylamino]-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea
• SMILES: O=C(Nc1ccc(-n2c(=O)[nH]c3cc(NCc4ccc([N+](=O)[O-])o4)ccc3c2=O)cc1)NS(=O)(=O)c1ccc(Cl)s1
• InChI: InChI=1S/C24H17ClN6O8S2/c25-19-8-10-21(40-19)41(37,38)29-23(33)27-13-1-4-15(5-2-13)30-22(32)17-7-3-14(11-18(17)28-24(30)34)26-12-16-6-9-20(39-16)31(35)36/h1-11,26H,12H2,(H,28,34)(H2,27,29,33)
• InChIKey: NALLIFFZXYZIOO-UHFFFAOYSA-N
• XLogP: 4.02
• TPSA: 198.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.02
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-[(5-nitrofuran-2-yl)methylamino]-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea?

The IUPAC name of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-[(5-nitrofuran-2-yl)methylamino]-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea (CID 21056484) is 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-[(5-nitrofuran-2-yl)methylamino]-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea.

What is the SMILES notation for 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-[(5-nitrofuran-2-yl)methylamino]-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea?

The canonical SMILES for 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-[(5-nitrofuran-2-yl)methylamino]-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea is O=C(Nc1ccc(-n2c(=O)[nH]c3cc(NCc4ccc([N+](=O)[O-])o4)ccc3c2=O)cc1)NS(=O)(=O)c1ccc(Cl)s1.

What is the InChIKey of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-[(5-nitrofuran-2-yl)methylamino]-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea?

The InChIKey is NALLIFFZXYZIOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17ClN6O8S2/c25-19-8-10-21(40-19)41(37,38)29-23(33)27-13-1-4-15(5-2-13)30-22(32)17-7-3-14(11-18(17)28-24(30)34)26-12-16-6-9-20(39-16)31(35)36/h1-11,26H,12H2,(H,28,34)(H2,27,29,33).

What are the key properties of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-[(5-nitrofuran-2-yl)methylamino]-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea?

1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-[(5-nitrofuran-2-yl)methylamino]-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea has a molecular weight of 617.02 g/mol, XLogP of 4.02, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-[(5-nitrofuran-2-yl)methylamino]-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea is sourced from PubChem (CID 21056484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).