(5R)-2-benzylsulfanyl-5-cyclopentyl-5,6-dihydro-3H-benzo[h]quinazolin-4-one

C24H24N2OS — CID 135843625

IUPAC(5R)-2-benzylsulfanyl-5-cyclopentyl-5,6-dihydro-3H-benzo[h]quinazolin-4-one
SMILESO=c1[nH]c(SCc2ccccc2)nc2c1[C@@H](C1CCCC1)Cc1ccccc1-2
InChIInChI=1S/C24H24N2OS/c27-23-21-20(17-10-4-5-11-17)14-18-12-6-7-13-19(18)22(21)25-24(26-23)28-15-16-8-2-1-3-9-16/h1-3,6-9,12-13,17,20H,4-5,10-11,14-15H2,(H,25,26,27)/t20-/m1/s1
InChIKeyIUPDUFSFKOSRSW-HXUWFJFHSA-N
MW388.54 g/mol
LogP5.56
Rot. Bonds4

About (5R)-2-benzylsulfanyl-5-cyclopentyl-5,6-dihydro-3H-benzo[h]quinazolin-4-one

(5R)-2-benzylsulfanyl-5-cyclopentyl-5,6-dihydro-3H-benzo[h]quinazolin-4-one (PubChem CID 135843625) has the molecular formula C24H24N2OS and a molecular weight of 388.54 g/mol. Its IUPAC name is (5R)-2-benzylsulfanyl-5-cyclopentyl-5,6-dihydro-3H-benzo[h]quinazolin-4-one.

Molecular Properties

Compound Name(5R)-2-benzylsulfanyl-5-cyclopentyl-5,6-dihydro-3H-benzo[h]quinazolin-4-one
PubChem CID135843625
Molecular FormulaC24H24N2OS
Molecular Weight388.54 g/mol
Exact Mass388.16
IUPAC Name(5R)-2-benzylsulfanyl-5-cyclopentyl-5,6-dihydro-3H-benzo[h]quinazolin-4-one
SMILESO=c1[nH]c(SCc2ccccc2)nc2c1[C@@H](C1CCCC1)Cc1ccccc1-2
InChIInChI=1S/C24H24N2OS/c27-23-21-20(17-10-4-5-11-17)14-18-12-6-7-13-19(18)22(21)25-24(26-23)28-15-16-8-2-1-3-9-16/h1-3,6-9,12-13,17,20H,4-5,10-11,14-15H2,(H,25,26,27)/t20-/m1/s1
InChIKeyIUPDUFSFKOSRSW-HXUWFJFHSA-N
XLogP5.56
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.54
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (5R)-2-benzylsulfanyl-5-cyclopentyl-5,6-dihydro-3H-benzo[h]quinazolin-4-one with MolForge

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Related Compounds

2-benzylsulfanyl-4-cyclohexyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 135434170
2-benzylsulfanyl-9-methylspiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-4-one
CID 135522146
2-benzylsulfanyl-4,5-dimethyl-1H-pyrimidin-6-one
CID 135403428
4-amino-2-benzylsulfanyl-5-pyrrolidin-1-yl-1H-pyrimidin-6-one
CID 135476467
2-amino-5-benzylsulfanyl-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one
CID 135555955
(6S)-3-benzylsulfanyl-6-(4-methoxyphenyl)-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 135874328
2-benzylsulfanyl-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 135530391
3-(2-benzylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)-N-cyclohexyl-N-methylpropanamide
CID 135927540
8-(3-aminopiperidin-1-yl)-7-benzyl-2-benzylsulfanyl-1H-purin-6-one
CID 135507265
2-benzylsulfanyl-5-ethyl-4-hydroxy-1H-pyrimidin-6-one
CID 3414179
2-benzylsulfanyl-4-(3-bromophenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 162675089
2-benzylsulfanyl-4-(4-chlorophenyl)-5-(2-hydroxyethyl)-1H-pyrimidin-6-one
CID 135459452

Frequently Asked Questions

What is the IUPAC name of (5R)-2-benzylsulfanyl-5-cyclopentyl-5,6-dihydro-3H-benzo[h]quinazolin-4-one?
The IUPAC name of (5R)-2-benzylsulfanyl-5-cyclopentyl-5,6-dihydro-3H-benzo[h]quinazolin-4-one (CID 135843625) is (5R)-2-benzylsulfanyl-5-cyclopentyl-5,6-dihydro-3H-benzo[h]quinazolin-4-one.
What is the SMILES notation for (5R)-2-benzylsulfanyl-5-cyclopentyl-5,6-dihydro-3H-benzo[h]quinazolin-4-one?
The canonical SMILES for (5R)-2-benzylsulfanyl-5-cyclopentyl-5,6-dihydro-3H-benzo[h]quinazolin-4-one is O=c1[nH]c(SCc2ccccc2)nc2c1[C@@H](C1CCCC1)Cc1ccccc1-2.
What is the InChIKey of (5R)-2-benzylsulfanyl-5-cyclopentyl-5,6-dihydro-3H-benzo[h]quinazolin-4-one?
The InChIKey is IUPDUFSFKOSRSW-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H24N2OS/c27-23-21-20(17-10-4-5-11-17)14-18-12-6-7-13-19(18)22(21)25-24(26-23)28-15-16-8-2-1-3-9-16/h1-3,6-9,12-13,17,20H,4-5,10-11,14-15H2,(H,25,26,27)/t20-/m1/s1.
What are the key properties of (5R)-2-benzylsulfanyl-5-cyclopentyl-5,6-dihydro-3H-benzo[h]quinazolin-4-one?
(5R)-2-benzylsulfanyl-5-cyclopentyl-5,6-dihydro-3H-benzo[h]quinazolin-4-one has a molecular weight of 388.54 g/mol, XLogP of 5.56, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-2-benzylsulfanyl-5-cyclopentyl-5,6-dihydro-3H-benzo[h]quinazolin-4-one is sourced from PubChem (CID 135843625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).