N-(3-chloro-4-methylphenyl)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]propanamide

C18H16ClN3O2S — CID 136686097

IUPACN-(3-chloro-4-methylphenyl)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]propanamide
SMILESCc1ccc(NC(=O)C(C)Sc2nc3ccccc3c(=O)[nH]2)cc1Cl
InChIInChI=1S/C18H16ClN3O2S/c1-10-7-8-12(9-14(10)19)20-16(23)11(2)25-18-21-15-6-4-3-5-13(15)17(24)22-18/h3-9,11H,1-2H3,(H,20,23)(H,21,22,24)
InChIKeyBEVICQOYTOJOOG-UHFFFAOYSA-N
MW373.87 g/mol
LogP4.00
Rot. Bonds4

About N-(3-chloro-4-methylphenyl)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]propanamide

N-(3-chloro-4-methylphenyl)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]propanamide (PubChem CID 136686097) has the molecular formula C18H16ClN3O2S and a molecular weight of 373.87 g/mol. Its IUPAC name is N-(3-chloro-4-methylphenyl)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]propanamide.

Molecular Properties

Compound NameN-(3-chloro-4-methylphenyl)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]propanamide
PubChem CID136686097
Molecular FormulaC18H16ClN3O2S
Molecular Weight373.87 g/mol
Exact Mass373.07
IUPAC NameN-(3-chloro-4-methylphenyl)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]propanamide
SMILESCc1ccc(NC(=O)C(C)Sc2nc3ccccc3c(=O)[nH]2)cc1Cl
InChIInChI=1S/C18H16ClN3O2S/c1-10-7-8-12(9-14(10)19)20-16(23)11(2)25-18-21-15-6-4-3-5-13(15)17(24)22-18/h3-9,11H,1-2H3,(H,20,23)(H,21,22,24)
InChIKeyBEVICQOYTOJOOG-UHFFFAOYSA-N
XLogP4.00
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.87
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-chloro-4-methylphenyl)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]butanamide
CID 136686169
(2R)-N-(3-chlorophenyl)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]propanamide
CID 135745681
N-(3,5-dichlorophenyl)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]propanamide
CID 136686094
N-(3-acetylphenyl)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]propanamide
CID 136686121
N-(3-chloro-4-methylphenyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]propanamide
CID 135546866
ethyl 4-[2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]propanoylamino]benzoate
CID 136686179
(2R)-2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3-chloro-4-methylphenyl)propanamide
CID 135552349
(2S)-2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3-chloro-4-methylphenyl)propanamide
CID 135552350
N-(5-methyl-1,2-oxazol-3-yl)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]propanamide
CID 135677011
(2R)-N-(3-chloro-4-methylphenyl)-2-[(5-cyano-4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide
CID 135552770
N-(3-chloro-4-methylphenyl)-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide
CID 20999450
2-(1H-benzimidazol-2-ylsulfanyl)-N-(3-chloro-4-methylphenyl)butanamide
CID 23942332

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methylphenyl)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]propanamide?
The IUPAC name of N-(3-chloro-4-methylphenyl)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]propanamide (CID 136686097) is N-(3-chloro-4-methylphenyl)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]propanamide.
What is the SMILES notation for N-(3-chloro-4-methylphenyl)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]propanamide?
The canonical SMILES for N-(3-chloro-4-methylphenyl)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]propanamide is Cc1ccc(NC(=O)C(C)Sc2nc3ccccc3c(=O)[nH]2)cc1Cl.
What is the InChIKey of N-(3-chloro-4-methylphenyl)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]propanamide?
The InChIKey is BEVICQOYTOJOOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN3O2S/c1-10-7-8-12(9-14(10)19)20-16(23)11(2)25-18-21-15-6-4-3-5-13(15)17(24)22-18/h3-9,11H,1-2H3,(H,20,23)(H,21,22,24).
What are the key properties of N-(3-chloro-4-methylphenyl)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]propanamide?
N-(3-chloro-4-methylphenyl)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]propanamide has a molecular weight of 373.87 g/mol, XLogP of 4.00, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methylphenyl)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]propanamide is sourced from PubChem (CID 136686097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).