(2S)-2-[[5-[benzenesulfonamido-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl]amino]thiophene-2-carbonyl]amino]pentanedioic acid

C26H25N5O8S2 — CID 176816831

About (2S)-2-[[5-[benzenesulfonamido-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl]amino]thiophene-2-carbonyl]amino]pentanedioic acid

(2S)-2-[[5-[benzenesulfonamido-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl]amino]thiophene-2-carbonyl]amino]pentanedioic acid (PubChem CID 176816831) has the molecular formula C26H25N5O8S2 and a molecular weight of 599.65 g/mol. Its IUPAC name is (2S)-2-[[5-[benzenesulfonamido-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl]amino]thiophene-2-carbonyl]amino]pentanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-[[5-[benzenesulfonamido-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl]amino]thiophene-2-carbonyl]amino]pentanedioic acid
• PubChem CID: 176816831
• Molecular Formula: C26H25N5O8S2
• Molecular Weight: 599.65 g/mol
• Exact Mass: 599.11
• IUPAC Name: (2S)-2-[[5-[benzenesulfonamido-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl]amino]thiophene-2-carbonyl]amino]pentanedioic acid
• SMILES: Cc1nc2ccc(CN(NS(=O)(=O)c3ccccc3)c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)s3)cc2c(=O)[nH]1
• InChI: InChI=1S/C26H25N5O8S2/c1-15-27-19-8-7-16(13-18(19)24(34)28-15)14-31(30-41(38,39)17-5-3-2-4-6-17)22-11-10-21(40-22)25(35)29-20(26(36)37)9-12-23(32)33/h2-8,10-11,13,20,30H,9,12,14H2,1H3,(H,29,35)(H,32,33)(H,36,37)(H,27,28,34)/t20-/m0/s1
• InChIKey: ZRRKDPUZRORECZ-FQEVSTJZSA-N
• XLogP: 2.24
• TPSA: 198.86 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.65
LogP ≤ 5	2.24
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-[benzenesulfonamido-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl]amino]thiophene-2-carbonyl]amino]pentanedioic acid?

The IUPAC name of (2S)-2-[[5-[benzenesulfonamido-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl]amino]thiophene-2-carbonyl]amino]pentanedioic acid (CID 176816831) is (2S)-2-[[5-[benzenesulfonamido-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl]amino]thiophene-2-carbonyl]amino]pentanedioic acid.

What is the SMILES notation for (2S)-2-[[5-[benzenesulfonamido-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl]amino]thiophene-2-carbonyl]amino]pentanedioic acid?

The canonical SMILES for (2S)-2-[[5-[benzenesulfonamido-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl]amino]thiophene-2-carbonyl]amino]pentanedioic acid is Cc1nc2ccc(CN(NS(=O)(=O)c3ccccc3)c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)s3)cc2c(=O)[nH]1.

What is the InChIKey of (2S)-2-[[5-[benzenesulfonamido-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl]amino]thiophene-2-carbonyl]amino]pentanedioic acid?

The InChIKey is ZRRKDPUZRORECZ-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H25N5O8S2/c1-15-27-19-8-7-16(13-18(19)24(34)28-15)14-31(30-41(38,39)17-5-3-2-4-6-17)22-11-10-21(40-22)25(35)29-20(26(36)37)9-12-23(32)33/h2-8,10-11,13,20,30H,9,12,14H2,1H3,(H,29,35)(H,32,33)(H,36,37)(H,27,28,34)/t20-/m0/s1.

What are the key properties of (2S)-2-[[5-[benzenesulfonamido-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl]amino]thiophene-2-carbonyl]amino]pentanedioic acid?

(2S)-2-[[5-[benzenesulfonamido-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl]amino]thiophene-2-carbonyl]amino]pentanedioic acid has a molecular weight of 599.65 g/mol, XLogP of 2.24, 12 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[5-[benzenesulfonamido-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl]amino]thiophene-2-carbonyl]amino]pentanedioic acid is sourced from PubChem (CID 176816831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).