2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide

C28H26ClN5O4S2 — CID 4007153

About 2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide

2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide (PubChem CID 4007153) has the molecular formula C28H26ClN5O4S2 and a molecular weight of 596.13 g/mol. Its IUPAC name is 2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide
• PubChem CID: 4007153
• Molecular Formula: C28H26ClN5O4S2
• Molecular Weight: 596.13 g/mol
• Exact Mass: 595.11
• IUPAC Name: 2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide
• SMILES: O=C(CSc1nc2ccccc2c(=O)n1-c1ccc(Cl)cc1)Nc1cccc(S(=O)(=O)NC2=NCCCCC2)c1
• InChI: InChI=1S/C28H26ClN5O4S2/c29-19-12-14-21(15-13-19)34-27(36)23-9-3-4-10-24(23)32-28(34)39-18-26(35)31-20-7-6-8-22(17-20)40(37,38)33-25-11-2-1-5-16-30-25/h3-4,6-10,12-15,17H,1-2,5,11,16,18H2,(H,30,33)(H,31,35)
• InChIKey: GOCDAROYPOIJHV-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 122.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.13
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide?

The IUPAC name of 2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide (CID 4007153) is 2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide.

What is the SMILES notation for 2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide?

The canonical SMILES for 2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide is O=C(CSc1nc2ccccc2c(=O)n1-c1ccc(Cl)cc1)Nc1cccc(S(=O)(=O)NC2=NCCCCC2)c1.

What is the InChIKey of 2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide?

The InChIKey is GOCDAROYPOIJHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClN5O4S2/c29-19-12-14-21(15-13-19)34-27(36)23-9-3-4-10-24(23)32-28(34)39-18-26(35)31-20-7-6-8-22(17-20)40(37,38)33-25-11-2-1-5-16-30-25/h3-4,6-10,12-15,17H,1-2,5,11,16,18H2,(H,30,33)(H,31,35).

What are the key properties of 2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide?

2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide has a molecular weight of 596.13 g/mol, XLogP of 5.02, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide is sourced from PubChem (CID 4007153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).