3-chloro-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-propyl-1-benzothiophene-2-carboxamide

C21H17Cl2N3O2S — CID 135888519

About 3-chloro-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-propyl-1-benzothiophene-2-carboxamide

3-chloro-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-propyl-1-benzothiophene-2-carboxamide (PubChem CID 135888519) has the molecular formula C21H17Cl2N3O2S and a molecular weight of 446.36 g/mol. Its IUPAC name is 3-chloro-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-propyl-1-benzothiophene-2-carboxamide.

Molecular Properties

• Compound Name: 3-chloro-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-propyl-1-benzothiophene-2-carboxamide
• PubChem CID: 135888519
• Molecular Formula: C21H17Cl2N3O2S
• Molecular Weight: 446.36 g/mol
• Exact Mass: 445.04
• IUPAC Name: 3-chloro-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-propyl-1-benzothiophene-2-carboxamide
• SMILES: CCCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)C(=O)c1sc2ccccc2c1Cl
• InChI: InChI=1S/C21H17Cl2N3O2S/c1-2-9-26(21(28)19-18(23)14-5-3-4-6-16(14)29-19)11-17-24-15-10-12(22)7-8-13(15)20(27)25-17/h3-8,10H,2,9,11H2,1H3,(H,24,25,27)
• InChIKey: QGQOXCHRFZHRPH-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 66.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.36
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-propyl-1-benzothiophene-2-carboxamide?

The IUPAC name of 3-chloro-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-propyl-1-benzothiophene-2-carboxamide (CID 135888519) is 3-chloro-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-propyl-1-benzothiophene-2-carboxamide.

What is the SMILES notation for 3-chloro-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-propyl-1-benzothiophene-2-carboxamide?

The canonical SMILES for 3-chloro-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-propyl-1-benzothiophene-2-carboxamide is CCCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)C(=O)c1sc2ccccc2c1Cl.

What is the InChIKey of 3-chloro-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-propyl-1-benzothiophene-2-carboxamide?

The InChIKey is QGQOXCHRFZHRPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl2N3O2S/c1-2-9-26(21(28)19-18(23)14-5-3-4-6-16(14)29-19)11-17-24-15-10-12(22)7-8-13(15)20(27)25-17/h3-8,10H,2,9,11H2,1H3,(H,24,25,27).

What are the key properties of 3-chloro-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-propyl-1-benzothiophene-2-carboxamide?

3-chloro-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-propyl-1-benzothiophene-2-carboxamide has a molecular weight of 446.36 g/mol, XLogP of 5.50, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-propyl-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 135888519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).