1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(2,4-dioxo-1H-quinazolin-3-yl)-3-isocyanophenyl]-2-methylguanidine

C21H15ClN6O4S2 — CID 59777577

About 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(2,4-dioxo-1H-quinazolin-3-yl)-3-isocyanophenyl]-2-methylguanidine

1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(2,4-dioxo-1H-quinazolin-3-yl)-3-isocyanophenyl]-2-methylguanidine (PubChem CID 59777577) has the molecular formula C21H15ClN6O4S2 and a molecular weight of 514.98 g/mol. Its IUPAC name is 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(2,4-dioxo-1H-quinazolin-3-yl)-3-isocyanophenyl]-2-methylguanidine.

Molecular Properties

• Compound Name: 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(2,4-dioxo-1H-quinazolin-3-yl)-3-isocyanophenyl]-2-methylguanidine
• PubChem CID: 59777577
• Molecular Formula: C21H15ClN6O4S2
• Molecular Weight: 514.98 g/mol
• Exact Mass: 514.03
• IUPAC Name: 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(2,4-dioxo-1H-quinazolin-3-yl)-3-isocyanophenyl]-2-methylguanidine
• SMILES: [C-]#[N+]c1cc(N/C(=N/C)NS(=O)(=O)c2ccc(Cl)s2)ccc1-n1c(=O)[nH]c2ccccc2c1=O
• InChI: InChI=1S/C21H15ClN6O4S2/c1-23-15-11-12(25-20(24-2)27-34(31,32)18-10-9-17(22)33-18)7-8-16(15)28-19(29)13-5-3-4-6-14(13)26-21(28)30/h3-11H,2H3,(H,26,30)(H2,24,25,27)
• InChIKey: GMPQXESEWZNJML-UHFFFAOYSA-N
• XLogP: 3.32
• TPSA: 129.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.98
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(2,4-dioxo-1H-quinazolin-3-yl)-3-isocyanophenyl]-2-methylguanidine?

The IUPAC name of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(2,4-dioxo-1H-quinazolin-3-yl)-3-isocyanophenyl]-2-methylguanidine (CID 59777577) is 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(2,4-dioxo-1H-quinazolin-3-yl)-3-isocyanophenyl]-2-methylguanidine.

What is the SMILES notation for 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(2,4-dioxo-1H-quinazolin-3-yl)-3-isocyanophenyl]-2-methylguanidine?

The canonical SMILES for 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(2,4-dioxo-1H-quinazolin-3-yl)-3-isocyanophenyl]-2-methylguanidine is [C-]#[N+]c1cc(N/C(=N/C)NS(=O)(=O)c2ccc(Cl)s2)ccc1-n1c(=O)[nH]c2ccccc2c1=O.

What is the InChIKey of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(2,4-dioxo-1H-quinazolin-3-yl)-3-isocyanophenyl]-2-methylguanidine?

The InChIKey is GMPQXESEWZNJML-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClN6O4S2/c1-23-15-11-12(25-20(24-2)27-34(31,32)18-10-9-17(22)33-18)7-8-16(15)28-19(29)13-5-3-4-6-14(13)26-21(28)30/h3-11H,2H3,(H,26,30)(H2,24,25,27).

What are the key properties of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(2,4-dioxo-1H-quinazolin-3-yl)-3-isocyanophenyl]-2-methylguanidine?

1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(2,4-dioxo-1H-quinazolin-3-yl)-3-isocyanophenyl]-2-methylguanidine has a molecular weight of 514.98 g/mol, XLogP of 3.32, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(2,4-dioxo-1H-quinazolin-3-yl)-3-isocyanophenyl]-2-methylguanidine is sourced from PubChem (CID 59777577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).