(2S)-2-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(4-methoxyphenyl)methyl]propanamide

C25H21ClFN3O3S — CID 41103974

IUPAC(2S)-2-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(4-methoxyphenyl)methyl]propanamide
SMILESCOc1ccc(CNC(=O)[C@H](C)Sc2nc3ccccc3c(=O)n2-c2ccc(F)c(Cl)c2)cc1
InChIInChI=1S/C25H21ClFN3O3S/c1-15(23(31)28-14-16-7-10-18(33-2)11-8-16)34-25-29-22-6-4-3-5-19(22)24(32)30(25)17-9-12-21(27)20(26)13-17/h3-13,15H,14H2,1-2H3,(H,28,31)/t15-/m0/s1
InChIKeyCKVGMYNNOPNIGE-HNNXBMFYSA-N
MW497.98 g/mol
LogP4.98
Rot. Bonds7

About (2S)-2-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(4-methoxyphenyl)methyl]propanamide

(2S)-2-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(4-methoxyphenyl)methyl]propanamide (PubChem CID 41103974) has the molecular formula C25H21ClFN3O3S and a molecular weight of 497.98 g/mol. Its IUPAC name is (2S)-2-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(4-methoxyphenyl)methyl]propanamide.

Molecular Properties

Compound Name(2S)-2-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(4-methoxyphenyl)methyl]propanamide
PubChem CID41103974
Molecular FormulaC25H21ClFN3O3S
Molecular Weight497.98 g/mol
Exact Mass497.10
IUPAC Name(2S)-2-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(4-methoxyphenyl)methyl]propanamide
SMILESCOc1ccc(CNC(=O)[C@H](C)Sc2nc3ccccc3c(=O)n2-c2ccc(F)c(Cl)c2)cc1
InChIInChI=1S/C25H21ClFN3O3S/c1-15(23(31)28-14-16-7-10-18(33-2)11-8-16)34-25-29-22-6-4-3-5-19(22)24(32)30(25)17-9-12-21(27)20(26)13-17/h3-13,15H,14H2,1-2H3,(H,28,31)/t15-/m0/s1
InChIKeyCKVGMYNNOPNIGE-HNNXBMFYSA-N
XLogP4.98
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.98
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(4-methoxyphenyl)methyl]propanamide with MolForge

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Related Compounds

(2S)-2-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxyphenyl)propanamide
CID 2081584
2-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(pyridin-4-ylmethyl)propanamide
CID 42739960
4-[[(2R)-2-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylpropanoyl]amino]benzamide
CID 2567560
2-[3-(3-fluoro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-methoxyphenyl)propanamide
CID 24558844
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 2595622
(2S)-N-[(4-methoxyphenyl)methyl]-2-[4-oxo-3-[(1S)-1-phenylethyl]quinazolin-2-yl]sulfanylpropanamide
CID 2086283
(2S)-N-(5-chloro-2-pyridinyl)-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 41101121
(2R)-N-carbamoyl-2-[3-(3-chloro-4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 2081402
(2R)-2-[3-(3,4-dichlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(ethylcarbamoyl)propanamide
CID 2615391
N-(2-chloro-4-fluorophenyl)-2-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 16533066
(2S)-N-carbamoyl-2-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-3-methylbutanamide
CID 41133809
N-tert-butyl-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 84880650

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(4-methoxyphenyl)methyl]propanamide?
The IUPAC name of (2S)-2-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(4-methoxyphenyl)methyl]propanamide (CID 41103974) is (2S)-2-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(4-methoxyphenyl)methyl]propanamide.
What is the SMILES notation for (2S)-2-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(4-methoxyphenyl)methyl]propanamide?
The canonical SMILES for (2S)-2-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(4-methoxyphenyl)methyl]propanamide is COc1ccc(CNC(=O)[C@H](C)Sc2nc3ccccc3c(=O)n2-c2ccc(F)c(Cl)c2)cc1.
What is the InChIKey of (2S)-2-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(4-methoxyphenyl)methyl]propanamide?
The InChIKey is CKVGMYNNOPNIGE-HNNXBMFYSA-N. The full InChI is InChI=1S/C25H21ClFN3O3S/c1-15(23(31)28-14-16-7-10-18(33-2)11-8-16)34-25-29-22-6-4-3-5-19(22)24(32)30(25)17-9-12-21(27)20(26)13-17/h3-13,15H,14H2,1-2H3,(H,28,31)/t15-/m0/s1.
What are the key properties of (2S)-2-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(4-methoxyphenyl)methyl]propanamide?
(2S)-2-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(4-methoxyphenyl)methyl]propanamide has a molecular weight of 497.98 g/mol, XLogP of 4.98, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(4-methoxyphenyl)methyl]propanamide is sourced from PubChem (CID 41103974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).