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

C22H22N2O2S — CID 110528892

IUPAC1-methyl-4-(3-phenylmethoxyphenyl)-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one
SMILESCN1C(=S)NC(c2cccc(OCc3ccccc3)c2)C2=C1CCCC2=O
InChIInChI=1S/C22H22N2O2S/c1-24-18-11-6-12-19(25)20(18)21(23-22(24)27)16-9-5-10-17(13-16)26-14-15-7-3-2-4-8-15/h2-5,7-10,13,21H,6,11-12,14H2,1H3,(H,23,27)
InChIKeyXXBBDBULYQKHMV-UHFFFAOYSA-N
MW378.50 g/mol
LogP4.13
Rot. Bonds4

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

1-methyl-4-(3-phenylmethoxyphenyl)-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one (PubChem CID 110528892) has the molecular formula C22H22N2O2S and a molecular weight of 378.50 g/mol. Its IUPAC name is 1-methyl-4-(3-phenylmethoxyphenyl)-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one.

Molecular Properties

Compound Name1-methyl-4-(3-phenylmethoxyphenyl)-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one
PubChem CID110528892
Molecular FormulaC22H22N2O2S
Molecular Weight378.50 g/mol
Exact Mass378.14
IUPAC Name1-methyl-4-(3-phenylmethoxyphenyl)-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one
SMILESCN1C(=S)NC(c2cccc(OCc3ccccc3)c2)C2=C1CCCC2=O
InChIInChI=1S/C22H22N2O2S/c1-24-18-11-6-12-19(25)20(18)21(23-22(24)27)16-9-5-10-17(13-16)26-14-15-7-3-2-4-8-15/h2-5,7-10,13,21H,6,11-12,14H2,1H3,(H,23,27)
InChIKeyXXBBDBULYQKHMV-UHFFFAOYSA-N
XLogP4.13
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.50
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(3-methoxy-2-phenylmethoxyphenyl)-1-methyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one
CID 110529051
4-(3-methoxy-5-nitro-4-phenylmethoxyphenyl)-1-methyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one
CID 110529204
4-[2-[(4-chlorophenyl)methoxy]phenyl]-1-methyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one
CID 110529090
4-[2-[(4-bromophenyl)methoxy]phenyl]-1-methyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one
CID 110529212
4-(3-ethoxy-4-phenylmethoxyphenyl)-1-propyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one
CID 110528207
1-methyl-4-(4-pentoxyphenyl)-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one
CID 110528799
4-[4-[(4-methylphenyl)methoxy]phenyl]-1-propyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one
CID 110528099
4-(3,5-dibromo-4-hydroxyphenyl)-1-methyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one
CID 110529170
1-methyl-4-(3-phenylmethoxyphenyl)-6-(2-piperidin-1-ylethyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 42789230
3-[9-[3-[(4-fluorophenyl)methoxy]phenyl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]propanoic acid
CID 126076114
1-methyl-4-[2-[(2-methylphenyl)methoxy]phenyl]-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one
CID 110528949
4-(3-methoxy-2-phenylmethoxyphenyl)-1-propyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one
CID 110528153

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-(3-phenylmethoxyphenyl)-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one?
The IUPAC name of 1-methyl-4-(3-phenylmethoxyphenyl)-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one (CID 110528892) is 1-methyl-4-(3-phenylmethoxyphenyl)-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one.
What is the SMILES notation for 1-methyl-4-(3-phenylmethoxyphenyl)-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one?
The canonical SMILES for 1-methyl-4-(3-phenylmethoxyphenyl)-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one is CN1C(=S)NC(c2cccc(OCc3ccccc3)c2)C2=C1CCCC2=O.
What is the InChIKey of 1-methyl-4-(3-phenylmethoxyphenyl)-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one?
The InChIKey is XXBBDBULYQKHMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O2S/c1-24-18-11-6-12-19(25)20(18)21(23-22(24)27)16-9-5-10-17(13-16)26-14-15-7-3-2-4-8-15/h2-5,7-10,13,21H,6,11-12,14H2,1H3,(H,23,27).
What are the key properties of 1-methyl-4-(3-phenylmethoxyphenyl)-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one?
1-methyl-4-(3-phenylmethoxyphenyl)-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one has a molecular weight of 378.50 g/mol, XLogP of 4.13, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(3-phenylmethoxyphenyl)-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one is sourced from PubChem (CID 110528892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).