N-benzhydryl-2-[[(5S)-5-ethyl-5-methyl-4-oxo-3-phenyl-6H-benzo[h]quinazolin-2-yl]sulfanyl]acetamide

C36H33N3O2S — CID 2721930

IUPACN-benzhydryl-2-[[(5S)-5-ethyl-5-methyl-4-oxo-3-phenyl-6H-benzo[h]quinazolin-2-yl]sulfanyl]acetamide
SMILESCC[C@@]1(C)Cc2ccccc2-c2nc(SCC(=O)NC(c3ccccc3)c3ccccc3)n(-c3ccccc3)c(=O)c21
InChIInChI=1S/C36H33N3O2S/c1-3-36(2)23-27-19-13-14-22-29(27)33-31(36)34(41)39(28-20-11-6-12-21-28)35(38-33)42-24-30(40)37-32(25-15-7-4-8-16-25)26-17-9-5-10-18-26/h4-22,32H,3,23-24H2,1-2H3,(H,37,40)/t36-/m0/s1
InChIKeyBUPZGTJQFRRHAJ-BHVANESWSA-N
MW571.75 g/mol
LogP7.12
Rot. Bonds8

About N-benzhydryl-2-[[(5S)-5-ethyl-5-methyl-4-oxo-3-phenyl-6H-benzo[h]quinazolin-2-yl]sulfanyl]acetamide

N-benzhydryl-2-[[(5S)-5-ethyl-5-methyl-4-oxo-3-phenyl-6H-benzo[h]quinazolin-2-yl]sulfanyl]acetamide (PubChem CID 2721930) has the molecular formula C36H33N3O2S and a molecular weight of 571.75 g/mol. Its IUPAC name is N-benzhydryl-2-[[(5S)-5-ethyl-5-methyl-4-oxo-3-phenyl-6H-benzo[h]quinazolin-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-benzhydryl-2-[[(5S)-5-ethyl-5-methyl-4-oxo-3-phenyl-6H-benzo[h]quinazolin-2-yl]sulfanyl]acetamide
PubChem CID2721930
Molecular FormulaC36H33N3O2S
Molecular Weight571.75 g/mol
Exact Mass571.23
IUPAC NameN-benzhydryl-2-[[(5S)-5-ethyl-5-methyl-4-oxo-3-phenyl-6H-benzo[h]quinazolin-2-yl]sulfanyl]acetamide
SMILESCC[C@@]1(C)Cc2ccccc2-c2nc(SCC(=O)NC(c3ccccc3)c3ccccc3)n(-c3ccccc3)c(=O)c21
InChIInChI=1S/C36H33N3O2S/c1-3-36(2)23-27-19-13-14-22-29(27)33-31(36)34(41)39(28-20-11-6-12-21-28)35(38-33)42-24-30(40)37-32(25-15-7-4-8-16-25)26-17-9-5-10-18-26/h4-22,32H,3,23-24H2,1-2H3,(H,37,40)/t36-/m0/s1
InChIKeyBUPZGTJQFRRHAJ-BHVANESWSA-N
XLogP7.12
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.75
LogP ≤ 57.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-ethyl-5-methyl-2-(2-methylprop-2-enylsulfanyl)-3-phenyl-6H-benzo[h]quinazolin-4-one
CID 3463492
5-ethyl-2-hexylsulfanyl-5-methyl-3-phenyl-6H-benzo[h]quinazolin-4-one
CID 4313775
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-[[(5S)-5-ethyl-3,5-dimethyl-4-oxo-6H-benzo[h]quinazolin-2-yl]sulfanyl]acetamide
CID 1492109
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-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
5-ethyl-5-methyl-2-(3-methylbutylsulfanyl)-3-(2-phenylethyl)-6H-benzo[h]quinazolin-4-one
CID 3850798
N-benzyl-2-[(9S)-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]acetamide
CID 51551101
ethyl 2-[[(9S)-9-ethyl-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-13-yl]sulfanyl]acetate
CID 1397027
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
9,15-diethyl-9-methyl-13-methylsulfanyl-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-11-one
CID 20896906
ethyl 2-[[(9S)-15-benzyl-9-ethyl-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-13-yl]sulfanyl]acetate
CID 51551205

Frequently Asked Questions

What is the IUPAC name of N-benzhydryl-2-[[(5S)-5-ethyl-5-methyl-4-oxo-3-phenyl-6H-benzo[h]quinazolin-2-yl]sulfanyl]acetamide?
The IUPAC name of N-benzhydryl-2-[[(5S)-5-ethyl-5-methyl-4-oxo-3-phenyl-6H-benzo[h]quinazolin-2-yl]sulfanyl]acetamide (CID 2721930) is N-benzhydryl-2-[[(5S)-5-ethyl-5-methyl-4-oxo-3-phenyl-6H-benzo[h]quinazolin-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-benzhydryl-2-[[(5S)-5-ethyl-5-methyl-4-oxo-3-phenyl-6H-benzo[h]quinazolin-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-benzhydryl-2-[[(5S)-5-ethyl-5-methyl-4-oxo-3-phenyl-6H-benzo[h]quinazolin-2-yl]sulfanyl]acetamide is CC[C@@]1(C)Cc2ccccc2-c2nc(SCC(=O)NC(c3ccccc3)c3ccccc3)n(-c3ccccc3)c(=O)c21.
What is the InChIKey of N-benzhydryl-2-[[(5S)-5-ethyl-5-methyl-4-oxo-3-phenyl-6H-benzo[h]quinazolin-2-yl]sulfanyl]acetamide?
The InChIKey is BUPZGTJQFRRHAJ-BHVANESWSA-N. The full InChI is InChI=1S/C36H33N3O2S/c1-3-36(2)23-27-19-13-14-22-29(27)33-31(36)34(41)39(28-20-11-6-12-21-28)35(38-33)42-24-30(40)37-32(25-15-7-4-8-16-25)26-17-9-5-10-18-26/h4-22,32H,3,23-24H2,1-2H3,(H,37,40)/t36-/m0/s1.
What are the key properties of N-benzhydryl-2-[[(5S)-5-ethyl-5-methyl-4-oxo-3-phenyl-6H-benzo[h]quinazolin-2-yl]sulfanyl]acetamide?
N-benzhydryl-2-[[(5S)-5-ethyl-5-methyl-4-oxo-3-phenyl-6H-benzo[h]quinazolin-2-yl]sulfanyl]acetamide has a molecular weight of 571.75 g/mol, XLogP of 7.12, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzhydryl-2-[[(5S)-5-ethyl-5-methyl-4-oxo-3-phenyl-6H-benzo[h]quinazolin-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 2721930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).