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

C23H22N2O3S — CID 1305489

IUPAC1-(3,4-dihydroxyphenyl)-2-[[2-(3-methylphenyl)-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]ethanone
SMILESCc1cccc(-c2nc3c(c(SCC(=O)c4ccc(O)c(O)c4)n2)CCCC3)c1
InChIInChI=1S/C23H22N2O3S/c1-14-5-4-6-16(11-14)22-24-18-8-3-2-7-17(18)23(25-22)29-13-21(28)15-9-10-19(26)20(27)12-15/h4-6,9-12,26-27H,2-3,7-8,13H2,1H3
InChIKeyFUMGDMGBZJMRHU-UHFFFAOYSA-N
MW406.51 g/mol
LogP4.72
Rot. Bonds5

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

1-(3,4-dihydroxyphenyl)-2-[[2-(3-methylphenyl)-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]ethanone (PubChem CID 1305489) has the molecular formula C23H22N2O3S and a molecular weight of 406.51 g/mol. Its IUPAC name is 1-(3,4-dihydroxyphenyl)-2-[[2-(3-methylphenyl)-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(3,4-dihydroxyphenyl)-2-[[2-(3-methylphenyl)-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]ethanone
PubChem CID1305489
Molecular FormulaC23H22N2O3S
Molecular Weight406.51 g/mol
Exact Mass406.14
IUPAC Name1-(3,4-dihydroxyphenyl)-2-[[2-(3-methylphenyl)-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]ethanone
SMILESCc1cccc(-c2nc3c(c(SCC(=O)c4ccc(O)c(O)c4)n2)CCCC3)c1
InChIInChI=1S/C23H22N2O3S/c1-14-5-4-6-16(11-14)22-24-18-8-3-2-7-17(18)23(25-22)29-13-21(28)15-9-10-19(26)20(27)12-15/h4-6,9-12,26-27H,2-3,7-8,13H2,1H3
InChIKeyFUMGDMGBZJMRHU-UHFFFAOYSA-N
XLogP4.72
TPSA83.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.51
LogP ≤ 54.72
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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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydroxyphenyl)-2-[[2-(3-methylphenyl)-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]ethanone?
The IUPAC name of 1-(3,4-dihydroxyphenyl)-2-[[2-(3-methylphenyl)-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]ethanone (CID 1305489) is 1-(3,4-dihydroxyphenyl)-2-[[2-(3-methylphenyl)-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(3,4-dihydroxyphenyl)-2-[[2-(3-methylphenyl)-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(3,4-dihydroxyphenyl)-2-[[2-(3-methylphenyl)-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]ethanone is Cc1cccc(-c2nc3c(c(SCC(=O)c4ccc(O)c(O)c4)n2)CCCC3)c1.
What is the InChIKey of 1-(3,4-dihydroxyphenyl)-2-[[2-(3-methylphenyl)-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]ethanone?
The InChIKey is FUMGDMGBZJMRHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O3S/c1-14-5-4-6-16(11-14)22-24-18-8-3-2-7-17(18)23(25-22)29-13-21(28)15-9-10-19(26)20(27)12-15/h4-6,9-12,26-27H,2-3,7-8,13H2,1H3.
What are the key properties of 1-(3,4-dihydroxyphenyl)-2-[[2-(3-methylphenyl)-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]ethanone?
1-(3,4-dihydroxyphenyl)-2-[[2-(3-methylphenyl)-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]ethanone has a molecular weight of 406.51 g/mol, XLogP of 4.72, 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-(3-methylphenyl)-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]ethanone is sourced from PubChem (CID 1305489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).