4-(3-chloro-5-ethoxy-4-methoxyphenyl)-1-methyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one

C18H21ClN2O3S — CID 110528907

IUPAC4-(3-chloro-5-ethoxy-4-methoxyphenyl)-1-methyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one
SMILESCCOc1cc(C2NC(=S)N(C)C3=C2C(=O)CCC3)cc(Cl)c1OC
InChIInChI=1S/C18H21ClN2O3S/c1-4-24-14-9-10(8-11(19)17(14)23-3)16-15-12(6-5-7-13(15)22)21(2)18(25)20-16/h8-9,16H,4-7H2,1-3H3,(H,20,25)
InChIKeySXDIUGDVBKLHAL-UHFFFAOYSA-N
MW380.90 g/mol
LogP3.62
Rot. Bonds4

About 4-(3-chloro-5-ethoxy-4-methoxyphenyl)-1-methyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one

4-(3-chloro-5-ethoxy-4-methoxyphenyl)-1-methyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one (PubChem CID 110528907) has the molecular formula C18H21ClN2O3S and a molecular weight of 380.90 g/mol. Its IUPAC name is 4-(3-chloro-5-ethoxy-4-methoxyphenyl)-1-methyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one.

Molecular Properties

Compound Name4-(3-chloro-5-ethoxy-4-methoxyphenyl)-1-methyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one
PubChem CID110528907
Molecular FormulaC18H21ClN2O3S
Molecular Weight380.90 g/mol
Exact Mass380.10
IUPAC Name4-(3-chloro-5-ethoxy-4-methoxyphenyl)-1-methyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one
SMILESCCOc1cc(C2NC(=S)N(C)C3=C2C(=O)CCC3)cc(Cl)c1OC
InChIInChI=1S/C18H21ClN2O3S/c1-4-24-14-9-10(8-11(19)17(14)23-3)16-15-12(6-5-7-13(15)22)21(2)18(25)20-16/h8-9,16H,4-7H2,1-3H3,(H,20,25)
InChIKeySXDIUGDVBKLHAL-UHFFFAOYSA-N
XLogP3.62
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.90
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(3-chloro-5-ethoxy-4-methoxyphenyl)-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one
CID 110529331
4-(3-bromo-5-ethoxy-4-propoxyphenyl)-1-methyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one
CID 110529202
4-(3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)-1-ethyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one
CID 110528602
4-(3-chloro-4-ethoxyphenyl)-1-propyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one
CID 110527889
[6-(3-chloro-5-ethoxy-4-methoxyphenyl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-phenylmethanone
CID 110528906
4-(3-methoxy-5-nitro-4-pentoxyphenyl)-1-methyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one
CID 110529134
4-[3,5-dichloro-4-(2-methylpropoxy)phenyl]-1-propyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one
CID 110528193
4-(3-methoxy-4-propan-2-yloxyphenyl)-1-methyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one
CID 110528803
4-(3,5-dimethoxy-4-propoxyphenyl)-1-propyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one
CID 110528075
4-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)-1-methyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one
CID 110528795
4-(3,4-diethoxy-5-nitrophenyl)-1-propyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one
CID 110528139
4-(3-methoxy-5-nitro-4-phenylmethoxyphenyl)-1-methyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one
CID 110529204

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-5-ethoxy-4-methoxyphenyl)-1-methyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one?
The IUPAC name of 4-(3-chloro-5-ethoxy-4-methoxyphenyl)-1-methyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one (CID 110528907) is 4-(3-chloro-5-ethoxy-4-methoxyphenyl)-1-methyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one.
What is the SMILES notation for 4-(3-chloro-5-ethoxy-4-methoxyphenyl)-1-methyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one?
The canonical SMILES for 4-(3-chloro-5-ethoxy-4-methoxyphenyl)-1-methyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one is CCOc1cc(C2NC(=S)N(C)C3=C2C(=O)CCC3)cc(Cl)c1OC.
What is the InChIKey of 4-(3-chloro-5-ethoxy-4-methoxyphenyl)-1-methyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one?
The InChIKey is SXDIUGDVBKLHAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN2O3S/c1-4-24-14-9-10(8-11(19)17(14)23-3)16-15-12(6-5-7-13(15)22)21(2)18(25)20-16/h8-9,16H,4-7H2,1-3H3,(H,20,25).
What are the key properties of 4-(3-chloro-5-ethoxy-4-methoxyphenyl)-1-methyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one?
4-(3-chloro-5-ethoxy-4-methoxyphenyl)-1-methyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one has a molecular weight of 380.90 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-5-ethoxy-4-methoxyphenyl)-1-methyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one is sourced from PubChem (CID 110528907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).