2-(7-chloro-3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanyl-N-(3-chlorophenyl)acetamide

C21H19Cl2N3O2S — CID 2418977

IUPAC2-(7-chloro-3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanyl-N-(3-chlorophenyl)acetamide
SMILESO=C(CSc1nc2cc(Cl)ccc2c(=O)n1C1CCCC1)Nc1cccc(Cl)c1
InChIInChI=1S/C21H19Cl2N3O2S/c22-13-4-3-5-15(10-13)24-19(27)12-29-21-25-18-11-14(23)8-9-17(18)20(28)26(21)16-6-1-2-7-16/h3-5,8-11,16H,1-2,6-7,12H2,(H,24,27)
InChIKeyLWCLHWKDAMBWFD-UHFFFAOYSA-N
MW448.38 g/mol
LogP5.55
Rot. Bonds5

About 2-(7-chloro-3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanyl-N-(3-chlorophenyl)acetamide

2-(7-chloro-3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanyl-N-(3-chlorophenyl)acetamide (PubChem CID 2418977) has the molecular formula C21H19Cl2N3O2S and a molecular weight of 448.38 g/mol. Its IUPAC name is 2-(7-chloro-3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanyl-N-(3-chlorophenyl)acetamide.

Molecular Properties

Compound Name2-(7-chloro-3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanyl-N-(3-chlorophenyl)acetamide
PubChem CID2418977
Molecular FormulaC21H19Cl2N3O2S
Molecular Weight448.38 g/mol
Exact Mass447.06
IUPAC Name2-(7-chloro-3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanyl-N-(3-chlorophenyl)acetamide
SMILESO=C(CSc1nc2cc(Cl)ccc2c(=O)n1C1CCCC1)Nc1cccc(Cl)c1
InChIInChI=1S/C21H19Cl2N3O2S/c22-13-4-3-5-15(10-13)24-19(27)12-29-21-25-18-11-14(23)8-9-17(18)20(28)26(21)16-6-1-2-7-16/h3-5,8-11,16H,1-2,6-7,12H2,(H,24,27)
InChIKeyLWCLHWKDAMBWFD-UHFFFAOYSA-N
XLogP5.55
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.38
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

7-chloro-3-cyclohexyl-2-(2-oxopropylsulfanyl)quinazolin-4-one
CID 2531783
N-(3-acetylphenyl)-2-(3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 7988583
2-(7-chloro-3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanyl-N-[(2S)-3-methylbutan-2-yl]acetamide
CID 2662815
2-(7-chloro-3-cyclohexyl-4-oxoquinazolin-2-yl)sulfanyl-N-(3-methyl-1,2-oxazol-5-yl)acetamide
CID 24596557
2-(7-chloro-3-cyclohexyl-4-oxoquinazolin-2-yl)sulfanyl-N-prop-2-enylacetamide
CID 2530674
N-(3-acetamidophenyl)-2-(3-cyclopropyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 8980188
N-(4-chloro-2-methylphenyl)-2-(3-cyclopropyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 8980194
2-(3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanyl-N-(2,6-difluorophenyl)acetamide
CID 7988602
(2R)-2-(7-chloro-3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanyl-N-(3-cyanophenyl)propanamide
CID 2569981
2-(3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanyl-N-(4-pyrrolidin-1-ylphenyl)acetamide
CID 27328561
N-(3-chlorophenyl)-2-(1-cyclohexylimidazol-2-yl)sulfanylacetamide
CID 22585466
4-(7-chloro-3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanylbutanenitrile
CID 4783005

Frequently Asked Questions

What is the IUPAC name of 2-(7-chloro-3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanyl-N-(3-chlorophenyl)acetamide?
The IUPAC name of 2-(7-chloro-3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanyl-N-(3-chlorophenyl)acetamide (CID 2418977) is 2-(7-chloro-3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanyl-N-(3-chlorophenyl)acetamide.
What is the SMILES notation for 2-(7-chloro-3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanyl-N-(3-chlorophenyl)acetamide?
The canonical SMILES for 2-(7-chloro-3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanyl-N-(3-chlorophenyl)acetamide is O=C(CSc1nc2cc(Cl)ccc2c(=O)n1C1CCCC1)Nc1cccc(Cl)c1.
What is the InChIKey of 2-(7-chloro-3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanyl-N-(3-chlorophenyl)acetamide?
The InChIKey is LWCLHWKDAMBWFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2N3O2S/c22-13-4-3-5-15(10-13)24-19(27)12-29-21-25-18-11-14(23)8-9-17(18)20(28)26(21)16-6-1-2-7-16/h3-5,8-11,16H,1-2,6-7,12H2,(H,24,27).
What are the key properties of 2-(7-chloro-3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanyl-N-(3-chlorophenyl)acetamide?
2-(7-chloro-3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanyl-N-(3-chlorophenyl)acetamide has a molecular weight of 448.38 g/mol, XLogP of 5.55, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-chloro-3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanyl-N-(3-chlorophenyl)acetamide is sourced from PubChem (CID 2418977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).