1-(3,4-dihydroxyphenyl)-2-[(2-phenyl-5,6,7,8-tetrahydroquinazolin-4-yl)sulfanyl]ethanone

C22H20N2O3S — CID 6618779

IUPAC1-(3,4-dihydroxyphenyl)-2-[(2-phenyl-5,6,7,8-tetrahydroquinazolin-4-yl)sulfanyl]ethanone
SMILESO=C(CSc1nc(-c2ccccc2)nc2c1CCCC2)c1ccc(O)c(O)c1
InChIInChI=1S/C22H20N2O3S/c25-18-11-10-15(12-19(18)26)20(27)13-28-22-16-8-4-5-9-17(16)23-21(24-22)14-6-2-1-3-7-14/h1-3,6-7,10-12,25-26H,4-5,8-9,13H2
InChIKeyJRCZTNARRTVINS-UHFFFAOYSA-N
MW392.48 g/mol
LogP4.41
Rot. Bonds5

About 1-(3,4-dihydroxyphenyl)-2-[(2-phenyl-5,6,7,8-tetrahydroquinazolin-4-yl)sulfanyl]ethanone

1-(3,4-dihydroxyphenyl)-2-[(2-phenyl-5,6,7,8-tetrahydroquinazolin-4-yl)sulfanyl]ethanone (PubChem CID 6618779) has the molecular formula C22H20N2O3S and a molecular weight of 392.48 g/mol. Its IUPAC name is 1-(3,4-dihydroxyphenyl)-2-[(2-phenyl-5,6,7,8-tetrahydroquinazolin-4-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-(3,4-dihydroxyphenyl)-2-[(2-phenyl-5,6,7,8-tetrahydroquinazolin-4-yl)sulfanyl]ethanone
PubChem CID6618779
Molecular FormulaC22H20N2O3S
Molecular Weight392.48 g/mol
Exact Mass392.12
IUPAC Name1-(3,4-dihydroxyphenyl)-2-[(2-phenyl-5,6,7,8-tetrahydroquinazolin-4-yl)sulfanyl]ethanone
SMILESO=C(CSc1nc(-c2ccccc2)nc2c1CCCC2)c1ccc(O)c(O)c1
InChIInChI=1S/C22H20N2O3S/c25-18-11-10-15(12-19(18)26)20(27)13-28-22-16-8-4-5-9-17(16)23-21(24-22)14-6-2-1-3-7-14/h1-3,6-7,10-12,25-26H,4-5,8-9,13H2
InChIKeyJRCZTNARRTVINS-UHFFFAOYSA-N
XLogP4.41
TPSA83.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

1-(3,4-Dihydroxyphenyl)-2-[(4,6-dimethyl-2-pyrimidinyl)thio]ethanone
CID 715454
1-(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-2-(2-ethyl-quinazolin-4-ylsulfanyl)-ethanone
CID 3192187
1-(3,4-Dihydroxyphenyl)-2-(2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanylethanone
CID 3826564
1-(2,3-Dihydro-1,4-benzodioxin-6-yl)-2-[[2-(phenylmethyl)-4-quinazolinyl]thio]ethanone
CID 1442560
2-((4-(Butylamino)quinazolin-2-yl)thio)-1-(3,4-dihydroxyphenyl)ethanone
CID 5048688
1-(3,4-Dihydroxyphenyl)-2-[[2-(3-methylphenyl)-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]ethanone
CID 1305489
1-(3,4-Dihydroxyphenyl)-2-(4,5,6-trimethylthieno[2,3-d]pyrimidin-2-yl)sulfanylethanone
CID 155565670
1-(3,4-Dihydroxyphenyl)-2-[(2-phenyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]ethanone
CID 5058962
1-(3,4-Dihydroxyphenyl)-2-[4-(2-methoxyethylamino)quinazolin-2-yl]sulfanylethanone
CID 3586590
1-(3,4-Dihydroxyphenyl)-2-{[4-(thiophen-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl}ethanone
CID 4749919
1-(3,4-Dihydroxyphenyl)-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylethanone
CID 8276964
1-(4-Hydroxyphenyl)-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylethanone
CID 9308166

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydroxyphenyl)-2-[(2-phenyl-5,6,7,8-tetrahydroquinazolin-4-yl)sulfanyl]ethanone?
The IUPAC name of 1-(3,4-dihydroxyphenyl)-2-[(2-phenyl-5,6,7,8-tetrahydroquinazolin-4-yl)sulfanyl]ethanone (CID 6618779) is 1-(3,4-dihydroxyphenyl)-2-[(2-phenyl-5,6,7,8-tetrahydroquinazolin-4-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-(3,4-dihydroxyphenyl)-2-[(2-phenyl-5,6,7,8-tetrahydroquinazolin-4-yl)sulfanyl]ethanone?
The canonical SMILES for 1-(3,4-dihydroxyphenyl)-2-[(2-phenyl-5,6,7,8-tetrahydroquinazolin-4-yl)sulfanyl]ethanone is O=C(CSc1nc(-c2ccccc2)nc2c1CCCC2)c1ccc(O)c(O)c1.
What is the InChIKey of 1-(3,4-dihydroxyphenyl)-2-[(2-phenyl-5,6,7,8-tetrahydroquinazolin-4-yl)sulfanyl]ethanone?
The InChIKey is JRCZTNARRTVINS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O3S/c25-18-11-10-15(12-19(18)26)20(27)13-28-22-16-8-4-5-9-17(16)23-21(24-22)14-6-2-1-3-7-14/h1-3,6-7,10-12,25-26H,4-5,8-9,13H2.
What are the key properties of 1-(3,4-dihydroxyphenyl)-2-[(2-phenyl-5,6,7,8-tetrahydroquinazolin-4-yl)sulfanyl]ethanone?
1-(3,4-dihydroxyphenyl)-2-[(2-phenyl-5,6,7,8-tetrahydroquinazolin-4-yl)sulfanyl]ethanone has a molecular weight of 392.48 g/mol, XLogP of 4.41, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydroxyphenyl)-2-[(2-phenyl-5,6,7,8-tetrahydroquinazolin-4-yl)sulfanyl]ethanone is sourced from PubChem (CID 6618779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).