7-chloro-3-(2-phenylethyl)-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-4-one

C16H19ClN2OS — CID 78315540

IUPAC7-chloro-3-(2-phenylethyl)-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-4-one
SMILESO=C1C2CCC(Cl)CC2NC(=S)N1CCc1ccccc1
InChIInChI=1S/C16H19ClN2OS/c17-12-6-7-13-14(10-12)18-16(21)19(15(13)20)9-8-11-4-2-1-3-5-11/h1-5,12-14H,6-10H2,(H,18,21)
InChIKeyCFXKCITZVZTNOI-UHFFFAOYSA-N
MW322.86 g/mol
LogP2.72
Rot. Bonds3

About 7-chloro-3-(2-phenylethyl)-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-4-one

7-chloro-3-(2-phenylethyl)-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-4-one (PubChem CID 78315540) has the molecular formula C16H19ClN2OS and a molecular weight of 322.86 g/mol. Its IUPAC name is 7-chloro-3-(2-phenylethyl)-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-4-one.

Molecular Properties

Compound Name7-chloro-3-(2-phenylethyl)-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-4-one
PubChem CID78315540
Molecular FormulaC16H19ClN2OS
Molecular Weight322.86 g/mol
Exact Mass322.09
IUPAC Name7-chloro-3-(2-phenylethyl)-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-4-one
SMILESO=C1C2CCC(Cl)CC2NC(=S)N1CCc1ccccc1
InChIInChI=1S/C16H19ClN2OS/c17-12-6-7-13-14(10-12)18-16(21)19(15(13)20)9-8-11-4-2-1-3-5-11/h1-5,12-14H,6-10H2,(H,18,21)
InChIKeyCFXKCITZVZTNOI-UHFFFAOYSA-N
XLogP2.72
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.86
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-(2-methoxyethyl)-4-oxo-N-(2-phenylethyl)-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxamide
CID 78345025
2-(2-phenylethyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 17359933
1-[2,4-dioxo-3-(2-phenylethyl)-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carbonyl]piperidine-4-carboxamide
CID 73217128
methyl 4-oxo-3-[[4-(2-phenylethylcarbamoyl)phenyl]methyl]-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxylate
CID 74531728
methyl 3-[3-[2-(4-chlorophenyl)ethylamino]-3-oxopropyl]-4-oxo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxylate
CID 74824591
(3aS,6aR)-2-benzyl-5-(2-phenylethyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
CID 91916070
2,4-dioxo-3-(2-phenylethyl)-N-(pyridin-2-ylmethyl)-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxamide
CID 167998629
1-[2,4-dioxo-3-(2-phenylethyl)-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carbonyl]-4-piperidin-1-ylpiperidine-4-carboxamide
CID 167997962
methyl 4-oxo-3-[3-oxo-3-[2-(4-phenylpiperazin-1-yl)ethylamino]propyl]-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxylate
CID 74824606
3-[(4-chlorophenyl)methyl]-7-(4-phenylpiperazine-1-carbonyl)-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-4-one
CID 78325159
4-[(6-bromo-4-oxo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-3-yl)methyl]-N-(2-phenylethyl)benzamide
CID 78356631
2-(3-chlorocyclopentyl)ethylbenzene
CID 64515887

Frequently Asked Questions

What is the IUPAC name of 7-chloro-3-(2-phenylethyl)-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-4-one?
The IUPAC name of 7-chloro-3-(2-phenylethyl)-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-4-one (CID 78315540) is 7-chloro-3-(2-phenylethyl)-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-4-one.
What is the SMILES notation for 7-chloro-3-(2-phenylethyl)-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-4-one?
The canonical SMILES for 7-chloro-3-(2-phenylethyl)-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-4-one is O=C1C2CCC(Cl)CC2NC(=S)N1CCc1ccccc1.
What is the InChIKey of 7-chloro-3-(2-phenylethyl)-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-4-one?
The InChIKey is CFXKCITZVZTNOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN2OS/c17-12-6-7-13-14(10-12)18-16(21)19(15(13)20)9-8-11-4-2-1-3-5-11/h1-5,12-14H,6-10H2,(H,18,21).
What are the key properties of 7-chloro-3-(2-phenylethyl)-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-4-one?
7-chloro-3-(2-phenylethyl)-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-4-one has a molecular weight of 322.86 g/mol, XLogP of 2.72, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3-(2-phenylethyl)-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-4-one is sourced from PubChem (CID 78315540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).