4-(3-chloro-5-ethoxy-4-methoxyphenyl)-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one

C17H19ClN2O3S — CID 110529331

IUPAC4-(3-chloro-5-ethoxy-4-methoxyphenyl)-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one
SMILESCCOc1cc(C2NC(=S)NC3=C2C(=O)CCC3)cc(Cl)c1OC
InChIInChI=1S/C17H19ClN2O3S/c1-3-23-13-8-9(7-10(18)16(13)22-2)15-14-11(19-17(24)20-15)5-4-6-12(14)21/h7-8,15H,3-6H2,1-2H3,(H2,19,20,24)
InChIKeyJIVNAXKYANIMIM-UHFFFAOYSA-N
MW366.87 g/mol
LogP3.27
Rot. Bonds4

About 4-(3-chloro-5-ethoxy-4-methoxyphenyl)-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one

4-(3-chloro-5-ethoxy-4-methoxyphenyl)-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one (PubChem CID 110529331) has the molecular formula C17H19ClN2O3S and a molecular weight of 366.87 g/mol. Its IUPAC name is 4-(3-chloro-5-ethoxy-4-methoxyphenyl)-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one.

Molecular Properties

Compound Name4-(3-chloro-5-ethoxy-4-methoxyphenyl)-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one
PubChem CID110529331
Molecular FormulaC17H19ClN2O3S
Molecular Weight366.87 g/mol
Exact Mass366.08
IUPAC Name4-(3-chloro-5-ethoxy-4-methoxyphenyl)-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one
SMILESCCOc1cc(C2NC(=S)NC3=C2C(=O)CCC3)cc(Cl)c1OC
InChIInChI=1S/C17H19ClN2O3S/c1-3-23-13-8-9(7-10(18)16(13)22-2)15-14-11(19-17(24)20-15)5-4-6-12(14)21/h7-8,15H,3-6H2,1-2H3,(H2,19,20,24)
InChIKeyJIVNAXKYANIMIM-UHFFFAOYSA-N
XLogP3.27
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.87
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-(3-chloro-5-ethoxy-4-methoxyphenyl)-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one with MolForge

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Related Compounds

4-(3-bromo-4-ethoxy-5-methoxyphenyl)-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one
CID 110529561
4-(3-chloro-5-ethoxy-4-methoxyphenyl)-1-methyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one
CID 110528907
4-(3,5-dibromo-4-methoxyphenyl)-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one
CID 110529662
4-(3-methoxy-5-nitro-4-pentoxyphenyl)-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one
CID 110529575
4-(3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)-1-ethyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one
CID 110528602
2-[2-methoxy-4-(5-oxo-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-4-yl)phenoxy]-N,N-dipropylacetamide
CID 110529658
4-[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one
CID 110529597
4-(3-ethoxy-4-hydroxyphenyl)-1,3,4,6,7,8-hexahydroquinazoline-2,5-dione
CID 23968011
[6-(3-chloro-5-ethoxy-4-methoxyphenyl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-phenylmethanone
CID 110528906
2-[2-methoxy-4-(5-oxo-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-4-yl)phenoxy]-N-(4-methylphenyl)acetamide
CID 110529670
9-(3,5-dichloro-2-ethoxyphenyl)-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione
CID 126060362
9-(3-bromo-4-ethoxy-5-methoxyphenyl)-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione
CID 19580070

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-5-ethoxy-4-methoxyphenyl)-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one?
The IUPAC name of 4-(3-chloro-5-ethoxy-4-methoxyphenyl)-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one (CID 110529331) is 4-(3-chloro-5-ethoxy-4-methoxyphenyl)-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one.
What is the SMILES notation for 4-(3-chloro-5-ethoxy-4-methoxyphenyl)-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one?
The canonical SMILES for 4-(3-chloro-5-ethoxy-4-methoxyphenyl)-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one is CCOc1cc(C2NC(=S)NC3=C2C(=O)CCC3)cc(Cl)c1OC.
What is the InChIKey of 4-(3-chloro-5-ethoxy-4-methoxyphenyl)-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one?
The InChIKey is JIVNAXKYANIMIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN2O3S/c1-3-23-13-8-9(7-10(18)16(13)22-2)15-14-11(19-17(24)20-15)5-4-6-12(14)21/h7-8,15H,3-6H2,1-2H3,(H2,19,20,24).
What are the key properties of 4-(3-chloro-5-ethoxy-4-methoxyphenyl)-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one?
4-(3-chloro-5-ethoxy-4-methoxyphenyl)-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one has a molecular weight of 366.87 g/mol, XLogP of 3.27, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-5-ethoxy-4-methoxyphenyl)-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one is sourced from PubChem (CID 110529331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).