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

C18H18N4O2S — CID 135505422

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

N-(2-cyanophenyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]propanamide (PubChem CID 135505422) has the molecular formula C18H18N4O2S and a molecular weight of 354.44 g/mol. Its IUPAC name is N-(2-cyanophenyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]propanamide.

Molecular Properties

• Compound Name: N-(2-cyanophenyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]propanamide
• PubChem CID: 135505422
• Molecular Formula: C18H18N4O2S
• Molecular Weight: 354.44 g/mol
• Exact Mass: 354.12
• IUPAC Name: N-(2-cyanophenyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]propanamide
• SMILES: CC(Sc1nc2c(c(=O)[nH]1)CCCC2)C(=O)Nc1ccccc1C#N
• InChI: InChI=1S/C18H18N4O2S/c1-11(16(23)20-14-8-4-2-6-12(14)10-19)25-18-21-15-9-5-3-7-13(15)17(24)22-18/h2,4,6,8,11H,3,5,7,9H2,1H3,(H,20,23)(H,21,22,24)
• InChIKey: FCIYAKMFZPWSGO-UHFFFAOYSA-N
• XLogP: 2.64
• TPSA: 98.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	354.44
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-(2-cyanophenyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]propanamide (CID 135505422) is N-(2-cyanophenyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]propanamide.

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

The canonical SMILES for N-(2-cyanophenyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]propanamide is CC(Sc1nc2c(c(=O)[nH]1)CCCC2)C(=O)Nc1ccccc1C#N.

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

The InChIKey is FCIYAKMFZPWSGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O2S/c1-11(16(23)20-14-8-4-2-6-12(14)10-19)25-18-21-15-9-5-3-7-13(15)17(24)22-18/h2,4,6,8,11H,3,5,7,9H2,1H3,(H,20,23)(H,21,22,24).

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

N-(2-cyanophenyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]propanamide has a molecular weight of 354.44 g/mol, XLogP of 2.64, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-cyanophenyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]propanamide is sourced from PubChem (CID 135505422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).