4-(3-methoxy-2-phenylmethoxyphenyl)-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one

C22H22N2O3S — CID 110529470

IUPAC4-(3-methoxy-2-phenylmethoxyphenyl)-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one
SMILESCOc1cccc(C2NC(=S)NC3=C2C(=O)CCC3)c1OCc1ccccc1
InChIInChI=1S/C22H22N2O3S/c1-26-18-12-5-9-15(21(18)27-13-14-7-3-2-4-8-14)20-19-16(23-22(28)24-20)10-6-11-17(19)25/h2-5,7-9,12,20H,6,10-11,13H2,1H3,(H2,23,24,28)
InChIKeyGPTXDTCUONRYBC-UHFFFAOYSA-N
MW394.50 g/mol
LogP3.80
Rot. Bonds5

About 4-(3-methoxy-2-phenylmethoxyphenyl)-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one

4-(3-methoxy-2-phenylmethoxyphenyl)-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one (PubChem CID 110529470) has the molecular formula C22H22N2O3S and a molecular weight of 394.50 g/mol. Its IUPAC name is 4-(3-methoxy-2-phenylmethoxyphenyl)-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one.

Molecular Properties

Compound Name4-(3-methoxy-2-phenylmethoxyphenyl)-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one
PubChem CID110529470
Molecular FormulaC22H22N2O3S
Molecular Weight394.50 g/mol
Exact Mass394.14
IUPAC Name4-(3-methoxy-2-phenylmethoxyphenyl)-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one
SMILESCOc1cccc(C2NC(=S)NC3=C2C(=O)CCC3)c1OCc1ccccc1
InChIInChI=1S/C22H22N2O3S/c1-26-18-12-5-9-15(21(18)27-13-14-7-3-2-4-8-14)20-19-16(23-22(28)24-20)10-6-11-17(19)25/h2-5,7-9,12,20H,6,10-11,13H2,1H3,(H2,23,24,28)
InChIKeyGPTXDTCUONRYBC-UHFFFAOYSA-N
XLogP3.80
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one
CID 110529597
4-(3-methoxy-2-phenylmethoxyphenyl)-1-methyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one
CID 110529051
4-(3-methoxy-2-phenylmethoxyphenyl)-1-propyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one
CID 110528153
methyl (4S)-4-(3-methoxy-2-phenylmethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7500288
4-[2-[(3,4-dichlorophenyl)methoxy]phenyl]-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one
CID 110529624
4-(2-methoxyphenyl)-1,3,4,6,7,8-hexahydroquinazoline-2,5-dione
CID 10754643
benzyl 4-(2,3-dimethoxyphenyl)-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
CID 3314774
(4S)-4-(2-methoxyphenyl)-7,7-dimethyl-2-sulfanylidene-3,4,6,8-tetrahydro-1H-quinazolin-5-one
CID 7064776
4-[4-[(4-bromophenyl)methoxy]phenyl]-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one
CID 110529654
(4S)-2-methyl-5-oxo-4-(2-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
CID 1120814
methyl (6S)-6-(3-methoxy-2-phenylmethoxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 1310544
(6S,9S)-6-(2-phenylmethoxyphenyl)-9-(3,4,5-trimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 94479977

Frequently Asked Questions

What is the IUPAC name of 4-(3-methoxy-2-phenylmethoxyphenyl)-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one?
The IUPAC name of 4-(3-methoxy-2-phenylmethoxyphenyl)-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one (CID 110529470) is 4-(3-methoxy-2-phenylmethoxyphenyl)-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one.
What is the SMILES notation for 4-(3-methoxy-2-phenylmethoxyphenyl)-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one?
The canonical SMILES for 4-(3-methoxy-2-phenylmethoxyphenyl)-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one is COc1cccc(C2NC(=S)NC3=C2C(=O)CCC3)c1OCc1ccccc1.
What is the InChIKey of 4-(3-methoxy-2-phenylmethoxyphenyl)-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one?
The InChIKey is GPTXDTCUONRYBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O3S/c1-26-18-12-5-9-15(21(18)27-13-14-7-3-2-4-8-14)20-19-16(23-22(28)24-20)10-6-11-17(19)25/h2-5,7-9,12,20H,6,10-11,13H2,1H3,(H2,23,24,28).
What are the key properties of 4-(3-methoxy-2-phenylmethoxyphenyl)-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one?
4-(3-methoxy-2-phenylmethoxyphenyl)-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one has a molecular weight of 394.50 g/mol, XLogP of 3.80, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methoxy-2-phenylmethoxyphenyl)-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one is sourced from PubChem (CID 110529470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).