2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-5,6,7,8-tetrahydro-3H-quinazolin-4-one

C17H18N2O2S — CID 135773943

IUPAC2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-5,6,7,8-tetrahydro-3H-quinazolin-4-one
SMILESCc1ccc(C(=O)CSc2nc3c(c(=O)[nH]2)CCCC3)cc1
InChIInChI=1S/C17H18N2O2S/c1-11-6-8-12(9-7-11)15(20)10-22-17-18-14-5-3-2-4-13(14)16(21)19-17/h6-9H,2-5,10H2,1H3,(H,18,19,21)
InChIKeyDPRDYCPYCHPGFD-UHFFFAOYSA-N
MW314.41 g/mol
LogP2.93
Rot. Bonds4

About 2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-5,6,7,8-tetrahydro-3H-quinazolin-4-one

2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-5,6,7,8-tetrahydro-3H-quinazolin-4-one (PubChem CID 135773943) has the molecular formula C17H18N2O2S and a molecular weight of 314.41 g/mol. Its IUPAC name is 2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-5,6,7,8-tetrahydro-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-5,6,7,8-tetrahydro-3H-quinazolin-4-one
PubChem CID135773943
Molecular FormulaC17H18N2O2S
Molecular Weight314.41 g/mol
Exact Mass314.11
IUPAC Name2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-5,6,7,8-tetrahydro-3H-quinazolin-4-one
SMILESCc1ccc(C(=O)CSc2nc3c(c(=O)[nH]2)CCCC3)cc1
InChIInChI=1S/C17H18N2O2S/c1-11-6-8-12(9-7-11)15(20)10-22-17-18-14-5-3-2-4-13(14)16(21)19-17/h6-9H,2-5,10H2,1H3,(H,18,19,21)
InChIKeyDPRDYCPYCHPGFD-UHFFFAOYSA-N
XLogP2.93
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-5,6,7,8-tetrahydro-3H-quinazolin-4-one?
The IUPAC name of 2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-5,6,7,8-tetrahydro-3H-quinazolin-4-one (CID 135773943) is 2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-5,6,7,8-tetrahydro-3H-quinazolin-4-one.
What is the SMILES notation for 2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-5,6,7,8-tetrahydro-3H-quinazolin-4-one?
The canonical SMILES for 2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-5,6,7,8-tetrahydro-3H-quinazolin-4-one is Cc1ccc(C(=O)CSc2nc3c(c(=O)[nH]2)CCCC3)cc1.
What is the InChIKey of 2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-5,6,7,8-tetrahydro-3H-quinazolin-4-one?
The InChIKey is DPRDYCPYCHPGFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O2S/c1-11-6-8-12(9-7-11)15(20)10-22-17-18-14-5-3-2-4-13(14)16(21)19-17/h6-9H,2-5,10H2,1H3,(H,18,19,21).
What are the key properties of 2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-5,6,7,8-tetrahydro-3H-quinazolin-4-one?
2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-5,6,7,8-tetrahydro-3H-quinazolin-4-one has a molecular weight of 314.41 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-5,6,7,8-tetrahydro-3H-quinazolin-4-one is sourced from PubChem (CID 135773943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).