N-(2-chlorophenyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]propanamide

C17H18ClN3O2S — CID 135590126

About N-(2-chlorophenyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]propanamide

N-(2-chlorophenyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]propanamide (PubChem CID 135590126) has the molecular formula C17H18ClN3O2S and a molecular weight of 363.87 g/mol. Its IUPAC name is N-(2-chlorophenyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]propanamide.

Molecular Properties

• Compound Name: N-(2-chlorophenyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]propanamide
• PubChem CID: 135590126
• Molecular Formula: C17H18ClN3O2S
• Molecular Weight: 363.87 g/mol
• Exact Mass: 363.08
• IUPAC Name: N-(2-chlorophenyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]propanamide
• SMILES: CC(Sc1nc2c(c(=O)[nH]1)CCCC2)C(=O)Nc1ccccc1Cl
• InChI: InChI=1S/C17H18ClN3O2S/c1-10(15(22)19-14-9-5-3-7-12(14)18)24-17-20-13-8-4-2-6-11(13)16(23)21-17/h3,5,7,9-10H,2,4,6,8H2,1H3,(H,19,22)(H,20,21,23)
• InChIKey: TWULLJOBHYBOTQ-UHFFFAOYSA-N
• XLogP: 3.42
• TPSA: 74.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	363.87
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-(2-chlorophenyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]propanamide?

The IUPAC name of N-(2-chlorophenyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]propanamide (CID 135590126) is N-(2-chlorophenyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]propanamide.

What is the SMILES notation for N-(2-chlorophenyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]propanamide?

The canonical SMILES for N-(2-chlorophenyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]propanamide is CC(Sc1nc2c(c(=O)[nH]1)CCCC2)C(=O)Nc1ccccc1Cl.

What is the InChIKey of N-(2-chlorophenyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]propanamide?

The InChIKey is TWULLJOBHYBOTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3O2S/c1-10(15(22)19-14-9-5-3-7-12(14)18)24-17-20-13-8-4-2-6-11(13)16(23)21-17/h3,5,7,9-10H,2,4,6,8H2,1H3,(H,19,22)(H,20,21,23).

What are the key properties of N-(2-chlorophenyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]propanamide?

N-(2-chlorophenyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]propanamide has a molecular weight of 363.87 g/mol, XLogP of 3.42, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-chlorophenyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]propanamide is sourced from PubChem (CID 135590126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).