N-(4-chlorophenyl)-2-[[(5S)-5-ethyl-3,5-dimethyl-4-oxo-6H-benzo[h]quinazolin-2-yl]sulfanyl]acetamide

C24H24ClN3O2S — CID 1492109

IUPACN-(4-chlorophenyl)-2-[[(5S)-5-ethyl-3,5-dimethyl-4-oxo-6H-benzo[h]quinazolin-2-yl]sulfanyl]acetamide
SMILESCC[C@@]1(C)Cc2ccccc2-c2nc(SCC(=O)Nc3ccc(Cl)cc3)n(C)c(=O)c21
InChIInChI=1S/C24H24ClN3O2S/c1-4-24(2)13-15-7-5-6-8-18(15)21-20(24)22(30)28(3)23(27-21)31-14-19(29)26-17-11-9-16(25)10-12-17/h5-12H,4,13-14H2,1-3H3,(H,26,29)/t24-/m0/s1
InChIKeyRZCRIKSXUCZRCI-DEOSSOPVSA-N
MW454.00 g/mol
LogP5.06
Rot. Bonds5

About N-(4-chlorophenyl)-2-[[(5S)-5-ethyl-3,5-dimethyl-4-oxo-6H-benzo[h]quinazolin-2-yl]sulfanyl]acetamide

N-(4-chlorophenyl)-2-[[(5S)-5-ethyl-3,5-dimethyl-4-oxo-6H-benzo[h]quinazolin-2-yl]sulfanyl]acetamide (PubChem CID 1492109) has the molecular formula C24H24ClN3O2S and a molecular weight of 454.00 g/mol. Its IUPAC name is N-(4-chlorophenyl)-2-[[(5S)-5-ethyl-3,5-dimethyl-4-oxo-6H-benzo[h]quinazolin-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-2-[[(5S)-5-ethyl-3,5-dimethyl-4-oxo-6H-benzo[h]quinazolin-2-yl]sulfanyl]acetamide
PubChem CID1492109
Molecular FormulaC24H24ClN3O2S
Molecular Weight454.00 g/mol
Exact Mass453.13
IUPAC NameN-(4-chlorophenyl)-2-[[(5S)-5-ethyl-3,5-dimethyl-4-oxo-6H-benzo[h]quinazolin-2-yl]sulfanyl]acetamide
SMILESCC[C@@]1(C)Cc2ccccc2-c2nc(SCC(=O)Nc3ccc(Cl)cc3)n(C)c(=O)c21
InChIInChI=1S/C24H24ClN3O2S/c1-4-24(2)13-15-7-5-6-8-18(15)21-20(24)22(30)28(3)23(27-21)31-14-19(29)26-17-11-9-16(25)10-12-17/h5-12H,4,13-14H2,1-3H3,(H,26,29)/t24-/m0/s1
InChIKeyRZCRIKSXUCZRCI-DEOSSOPVSA-N
XLogP5.06
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.00
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-chlorophenyl)-2-[[(5R)-5-ethyl-3,5-dimethyl-4-oxo-6H-benzo[h]quinazolin-2-yl]sulfanyl]acetamide
CID 1492110
N-(4-chlorophenyl)-2-[(9S)-9-ethyl-9-methyl-13-methylsulfanyl-11-oxo-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-15-yl]acetamide
CID 51551120
2-[[(9S)-9-ethyl-9-methyl-11-oxo-15-propan-2-yl-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-13-yl]sulfanyl]-N-phenylacetamide
CID 92500121
2-[(9-ethyl-9,15-dimethyl-11-oxo-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-13-yl)sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 20896973
N-benzhydryl-2-[[(5S)-5-ethyl-5-methyl-4-oxo-3-phenyl-6H-benzo[h]quinazolin-2-yl]sulfanyl]acetamide
CID 2721930
2-(9-ethyl-13-ethylsulfanyl-9-methyl-11-oxo-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-15-yl)-N-phenylacetamide
CID 20896927
N-(4-methylphenyl)-2-[(9,9,15-trimethyl-11-oxo-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-13-yl)sulfanyl]acetamide
CID 45133301
N-(3-chlorophenyl)-2-[(9,9,15-trimethyl-11-oxo-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-13-yl)sulfanyl]acetamide
CID 20896969
5-ethyl-5-methyl-2-(2-methylprop-2-enylsulfanyl)-3-phenyl-6H-benzo[h]quinazolin-4-one
CID 3463492
2-(3-butyl-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-2-yl)sulfanyl-N-(3-chlorophenyl)acetamide
CID 3830589
(5S)-3-benzyl-5-ethyl-5-methyl-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-6H-benzo[h]quinazolin-4-one
CID 1297675
N-(4-chlorophenyl)-2-(3-methyl-4-oxo-6-phenylthieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide
CID 30850347

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-2-[[(5S)-5-ethyl-3,5-dimethyl-4-oxo-6H-benzo[h]quinazolin-2-yl]sulfanyl]acetamide?
The IUPAC name of N-(4-chlorophenyl)-2-[[(5S)-5-ethyl-3,5-dimethyl-4-oxo-6H-benzo[h]quinazolin-2-yl]sulfanyl]acetamide (CID 1492109) is N-(4-chlorophenyl)-2-[[(5S)-5-ethyl-3,5-dimethyl-4-oxo-6H-benzo[h]quinazolin-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(4-chlorophenyl)-2-[[(5S)-5-ethyl-3,5-dimethyl-4-oxo-6H-benzo[h]quinazolin-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-(4-chlorophenyl)-2-[[(5S)-5-ethyl-3,5-dimethyl-4-oxo-6H-benzo[h]quinazolin-2-yl]sulfanyl]acetamide is CC[C@@]1(C)Cc2ccccc2-c2nc(SCC(=O)Nc3ccc(Cl)cc3)n(C)c(=O)c21.
What is the InChIKey of N-(4-chlorophenyl)-2-[[(5S)-5-ethyl-3,5-dimethyl-4-oxo-6H-benzo[h]quinazolin-2-yl]sulfanyl]acetamide?
The InChIKey is RZCRIKSXUCZRCI-DEOSSOPVSA-N. The full InChI is InChI=1S/C24H24ClN3O2S/c1-4-24(2)13-15-7-5-6-8-18(15)21-20(24)22(30)28(3)23(27-21)31-14-19(29)26-17-11-9-16(25)10-12-17/h5-12H,4,13-14H2,1-3H3,(H,26,29)/t24-/m0/s1.
What are the key properties of N-(4-chlorophenyl)-2-[[(5S)-5-ethyl-3,5-dimethyl-4-oxo-6H-benzo[h]quinazolin-2-yl]sulfanyl]acetamide?
N-(4-chlorophenyl)-2-[[(5S)-5-ethyl-3,5-dimethyl-4-oxo-6H-benzo[h]quinazolin-2-yl]sulfanyl]acetamide has a molecular weight of 454.00 g/mol, XLogP of 5.06, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-2-[[(5S)-5-ethyl-3,5-dimethyl-4-oxo-6H-benzo[h]quinazolin-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 1492109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).