2-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(pyridin-4-ylmethyl)propanamide

C23H19ClN4O2S — CID 42739960

IUPAC2-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(pyridin-4-ylmethyl)propanamide
SMILESCC(Sc1nc2ccccc2c(=O)n1-c1cccc(Cl)c1)C(=O)NCc1ccncc1
InChIInChI=1S/C23H19ClN4O2S/c1-15(21(29)26-14-16-9-11-25-12-10-16)31-23-27-20-8-3-2-7-19(20)22(30)28(23)18-6-4-5-17(24)13-18/h2-13,15H,14H2,1H3,(H,26,29)
InChIKeyNILRSAWBWBPYDV-UHFFFAOYSA-N
MW450.95 g/mol
LogP4.23
Rot. Bonds6

About 2-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(pyridin-4-ylmethyl)propanamide

2-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(pyridin-4-ylmethyl)propanamide (PubChem CID 42739960) has the molecular formula C23H19ClN4O2S and a molecular weight of 450.95 g/mol. Its IUPAC name is 2-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(pyridin-4-ylmethyl)propanamide.

Molecular Properties

Compound Name2-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(pyridin-4-ylmethyl)propanamide
PubChem CID42739960
Molecular FormulaC23H19ClN4O2S
Molecular Weight450.95 g/mol
Exact Mass450.09
IUPAC Name2-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(pyridin-4-ylmethyl)propanamide
SMILESCC(Sc1nc2ccccc2c(=O)n1-c1cccc(Cl)c1)C(=O)NCc1ccncc1
InChIInChI=1S/C23H19ClN4O2S/c1-15(21(29)26-14-16-9-11-25-12-10-16)31-23-27-20-8-3-2-7-19(20)22(30)28(23)18-6-4-5-17(24)13-18/h2-13,15H,14H2,1H3,(H,26,29)
InChIKeyNILRSAWBWBPYDV-UHFFFAOYSA-N
XLogP4.23
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.95
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(4-methoxyphenyl)methyl]propanamide
CID 41103974
(2R)-2-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-cyanophenyl)propanamide
CID 40959625
N-(2,4-dichlorophenyl)-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylpropanamide
CID 4282090
(2R)-N-(3-chlorophenyl)-2-[3-(3,4-dimethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 26501054
N-(5-chloro-2-methylphenyl)-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylpropanamide
CID 23743281
(2R)-2-[3-(3,4-dichlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(ethylcarbamoyl)propanamide
CID 2615391
3-(3-chlorophenyl)-2-(1-morpholin-4-yl-1-oxopropan-2-yl)sulfanylquinazolin-4-one
CID 16500242
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 2595622
N-naphthalen-1-yl-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylpropanamide
CID 23970506
(2S)-N-benzyl-2-(4-oxo-3,6-diphenylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide
CID 2494974
2-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-ethylacetamide
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(2R)-2-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-phenylpropanamide
CID 2595640

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(pyridin-4-ylmethyl)propanamide?
The IUPAC name of 2-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(pyridin-4-ylmethyl)propanamide (CID 42739960) is 2-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(pyridin-4-ylmethyl)propanamide.
What is the SMILES notation for 2-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(pyridin-4-ylmethyl)propanamide?
The canonical SMILES for 2-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(pyridin-4-ylmethyl)propanamide is CC(Sc1nc2ccccc2c(=O)n1-c1cccc(Cl)c1)C(=O)NCc1ccncc1.
What is the InChIKey of 2-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(pyridin-4-ylmethyl)propanamide?
The InChIKey is NILRSAWBWBPYDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN4O2S/c1-15(21(29)26-14-16-9-11-25-12-10-16)31-23-27-20-8-3-2-7-19(20)22(30)28(23)18-6-4-5-17(24)13-18/h2-13,15H,14H2,1H3,(H,26,29).
What are the key properties of 2-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(pyridin-4-ylmethyl)propanamide?
2-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(pyridin-4-ylmethyl)propanamide has a molecular weight of 450.95 g/mol, XLogP of 4.23, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(pyridin-4-ylmethyl)propanamide is sourced from PubChem (CID 42739960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).