(2R)-N-(3-chlorophenyl)-2-[3-(3,4-dimethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide

C25H22ClN3O4S — CID 26501054

IUPAC(2R)-N-(3-chlorophenyl)-2-[3-(3,4-dimethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
SMILESCOc1ccc(-n2c(S[C@H](C)C(=O)Nc3cccc(Cl)c3)nc3ccccc3c2=O)cc1OC
InChIInChI=1S/C25H22ClN3O4S/c1-15(23(30)27-17-8-6-7-16(26)13-17)34-25-28-20-10-5-4-9-19(20)24(31)29(25)18-11-12-21(32-2)22(14-18)33-3/h4-15H,1-3H3,(H,27,30)/t15-/m1/s1
InChIKeyQODFUIJVKUBAPV-OAHLLOKOSA-N
MW495.99 g/mol
LogP5.18
Rot. Bonds7

About (2R)-N-(3-chlorophenyl)-2-[3-(3,4-dimethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide

(2R)-N-(3-chlorophenyl)-2-[3-(3,4-dimethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide (PubChem CID 26501054) has the molecular formula C25H22ClN3O4S and a molecular weight of 495.99 g/mol. Its IUPAC name is (2R)-N-(3-chlorophenyl)-2-[3-(3,4-dimethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide.

Molecular Properties

Compound Name(2R)-N-(3-chlorophenyl)-2-[3-(3,4-dimethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
PubChem CID26501054
Molecular FormulaC25H22ClN3O4S
Molecular Weight495.99 g/mol
Exact Mass495.10
IUPAC Name(2R)-N-(3-chlorophenyl)-2-[3-(3,4-dimethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
SMILESCOc1ccc(-n2c(S[C@H](C)C(=O)Nc3cccc(Cl)c3)nc3ccccc3c2=O)cc1OC
InChIInChI=1S/C25H22ClN3O4S/c1-15(23(30)27-17-8-6-7-16(26)13-17)34-25-28-20-10-5-4-9-19(20)24(31)29(25)18-11-12-21(32-2)22(14-18)33-3/h4-15H,1-3H3,(H,27,30)/t15-/m1/s1
InChIKeyQODFUIJVKUBAPV-OAHLLOKOSA-N
XLogP5.18
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.99
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(3,4-difluorophenyl)-2-[3-(3,4-dimethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 46617297
2-[3-(3,4-dimethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-methylphenyl)propanamide
CID 16538583
2-[3-(3,4-dimethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-ethylphenyl)propanamide
CID 16538573
(2R)-2-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-phenylpropanamide
CID 2595640
2-[3-(3,4-dimethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,4-dimethylphenyl)propanamide
CID 46617294
2-[3-(3-chloro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3,5-dichlorophenyl)propanamide
CID 23820523
(2R)-N-carbamoyl-2-[3-(3-chloro-4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 2081402
(2R)-2-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-cyanophenyl)propanamide
CID 40959625
N-(4-chlorophenyl)-2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 16531953
(2S)-2-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxyphenyl)propanamide
CID 2081584
(2S)-2-[3-(2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-phenylpropanamide
CID 2609752
4-[[(2R)-2-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylpropanoyl]amino]benzamide
CID 2567560

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(3-chlorophenyl)-2-[3-(3,4-dimethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide?
The IUPAC name of (2R)-N-(3-chlorophenyl)-2-[3-(3,4-dimethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide (CID 26501054) is (2R)-N-(3-chlorophenyl)-2-[3-(3,4-dimethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide.
What is the SMILES notation for (2R)-N-(3-chlorophenyl)-2-[3-(3,4-dimethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide?
The canonical SMILES for (2R)-N-(3-chlorophenyl)-2-[3-(3,4-dimethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide is COc1ccc(-n2c(S[C@H](C)C(=O)Nc3cccc(Cl)c3)nc3ccccc3c2=O)cc1OC.
What is the InChIKey of (2R)-N-(3-chlorophenyl)-2-[3-(3,4-dimethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide?
The InChIKey is QODFUIJVKUBAPV-OAHLLOKOSA-N. The full InChI is InChI=1S/C25H22ClN3O4S/c1-15(23(30)27-17-8-6-7-16(26)13-17)34-25-28-20-10-5-4-9-19(20)24(31)29(25)18-11-12-21(32-2)22(14-18)33-3/h4-15H,1-3H3,(H,27,30)/t15-/m1/s1.
What are the key properties of (2R)-N-(3-chlorophenyl)-2-[3-(3,4-dimethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide?
(2R)-N-(3-chlorophenyl)-2-[3-(3,4-dimethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide has a molecular weight of 495.99 g/mol, XLogP of 5.18, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(3-chlorophenyl)-2-[3-(3,4-dimethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide is sourced from PubChem (CID 26501054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).