2-(2-phenylethylsulfanyl)-5,6,7,8-tetrahydro-4aH-quinazolin-4-one

C16H18N2OS — CID 73341047

IUPAC2-(2-phenylethylsulfanyl)-5,6,7,8-tetrahydro-4aH-quinazolin-4-one
SMILESO=C1N=C(SCCc2ccccc2)N=C2CCCCC12
InChIInChI=1S/C16H18N2OS/c19-15-13-8-4-5-9-14(13)17-16(18-15)20-11-10-12-6-2-1-3-7-12/h1-3,6-7,13H,4-5,8-11H2
InChIKeyYWBXCYIWJUQCKR-UHFFFAOYSA-N
MW286.40 g/mol
LogP3.49
Rot. Bonds3

About 2-(2-phenylethylsulfanyl)-5,6,7,8-tetrahydro-4aH-quinazolin-4-one

2-(2-phenylethylsulfanyl)-5,6,7,8-tetrahydro-4aH-quinazolin-4-one (PubChem CID 73341047) has the molecular formula C16H18N2OS and a molecular weight of 286.40 g/mol. Its IUPAC name is 2-(2-phenylethylsulfanyl)-5,6,7,8-tetrahydro-4aH-quinazolin-4-one.

Molecular Properties

Compound Name2-(2-phenylethylsulfanyl)-5,6,7,8-tetrahydro-4aH-quinazolin-4-one
PubChem CID73341047
Molecular FormulaC16H18N2OS
Molecular Weight286.40 g/mol
Exact Mass286.11
IUPAC Name2-(2-phenylethylsulfanyl)-5,6,7,8-tetrahydro-4aH-quinazolin-4-one
SMILESO=C1N=C(SCCc2ccccc2)N=C2CCCCC12
InChIInChI=1S/C16H18N2OS/c19-15-13-8-4-5-9-14(13)17-16(18-15)20-11-10-12-6-2-1-3-7-12/h1-3,6-7,13H,4-5,8-11H2
InChIKeyYWBXCYIWJUQCKR-UHFFFAOYSA-N
XLogP3.49
TPSA41.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-oxo-5,6,7,8-tetrahydro-4aH-quinazolin-2-yl)sulfanyl]acetic acid
CID 78312896
N-(2-methylphenyl)-2-[(4-oxo-5,6,7,8-tetrahydro-4aH-quinazolin-2-yl)sulfanyl]acetamide
CID 73341020
2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-5,6,7,8-tetrahydro-4aH-quinazolin-4-one
CID 73340999
N-(5-chloro-2-methylphenyl)-2-[(4-oxo-5,6,7,8-tetrahydro-4aH-quinazolin-2-yl)sulfanyl]acetamide
CID 73341005
4-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-5,6,7,8-tetrahydro-4aH-quinazolin-2-one
CID 78457932
2-(4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl)-N-(3-phenylpropyl)acetamide
CID 53033337
2-[(3aS)-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl]-N-(3-phenylpropyl)acetamide
CID 98265769
2-[(3aR)-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl]-N-(3-phenylpropyl)acetamide
CID 98265770
4-methyl-1-(2-phenylethylsulfanyl)-5,6,7,8-tetrahydro-2H-isoquinolin-3-one;methylphosphane
CID 143606042
(2R)-2-[(2R)-4-phenylbutan-2-yl]cycloheptan-1-one
CID 134922324
2-[4-(2-hydroxyethyl)-5-methyl-3-oxo-1H-pyrazol-2-yl]-4a,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
CID 78178974
2-(3-phenylpropyl)cyclotetradecan-1-one
CID 140989755

Frequently Asked Questions

What is the IUPAC name of 2-(2-phenylethylsulfanyl)-5,6,7,8-tetrahydro-4aH-quinazolin-4-one?
The IUPAC name of 2-(2-phenylethylsulfanyl)-5,6,7,8-tetrahydro-4aH-quinazolin-4-one (CID 73341047) is 2-(2-phenylethylsulfanyl)-5,6,7,8-tetrahydro-4aH-quinazolin-4-one.
What is the SMILES notation for 2-(2-phenylethylsulfanyl)-5,6,7,8-tetrahydro-4aH-quinazolin-4-one?
The canonical SMILES for 2-(2-phenylethylsulfanyl)-5,6,7,8-tetrahydro-4aH-quinazolin-4-one is O=C1N=C(SCCc2ccccc2)N=C2CCCCC12.
What is the InChIKey of 2-(2-phenylethylsulfanyl)-5,6,7,8-tetrahydro-4aH-quinazolin-4-one?
The InChIKey is YWBXCYIWJUQCKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2OS/c19-15-13-8-4-5-9-14(13)17-16(18-15)20-11-10-12-6-2-1-3-7-12/h1-3,6-7,13H,4-5,8-11H2.
What are the key properties of 2-(2-phenylethylsulfanyl)-5,6,7,8-tetrahydro-4aH-quinazolin-4-one?
2-(2-phenylethylsulfanyl)-5,6,7,8-tetrahydro-4aH-quinazolin-4-one has a molecular weight of 286.40 g/mol, XLogP of 3.49, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-phenylethylsulfanyl)-5,6,7,8-tetrahydro-4aH-quinazolin-4-one is sourced from PubChem (CID 73341047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).