propyl 4-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanylmethyl]benzoate

C19H22N2O3S — CID 136685393

IUPACpropyl 4-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanylmethyl]benzoate
SMILESCCCOC(=O)c1ccc(CSc2nc3c(c(=O)[nH]2)CCCC3)cc1
InChIInChI=1S/C19H22N2O3S/c1-2-11-24-18(23)14-9-7-13(8-10-14)12-25-19-20-16-6-4-3-5-15(16)17(22)21-19/h7-10H,2-6,11-12H2,1H3,(H,20,21,22)
InChIKeyXDYHPIHUGPOJJZ-UHFFFAOYSA-N
MW358.46 g/mol
LogP3.51
Rot. Bonds6

About propyl 4-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanylmethyl]benzoate

propyl 4-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanylmethyl]benzoate (PubChem CID 136685393) has the molecular formula C19H22N2O3S and a molecular weight of 358.46 g/mol. Its IUPAC name is propyl 4-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanylmethyl]benzoate.

Molecular Properties

Compound Namepropyl 4-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanylmethyl]benzoate
PubChem CID136685393
Molecular FormulaC19H22N2O3S
Molecular Weight358.46 g/mol
Exact Mass358.14
IUPAC Namepropyl 4-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanylmethyl]benzoate
SMILESCCCOC(=O)c1ccc(CSc2nc3c(c(=O)[nH]2)CCCC3)cc1
InChIInChI=1S/C19H22N2O3S/c1-2-11-24-18(23)14-9-7-13(8-10-14)12-25-19-20-16-6-4-3-5-15(16)17(22)21-19/h7-10H,2-6,11-12H2,1H3,(H,20,21,22)
InChIKeyXDYHPIHUGPOJJZ-UHFFFAOYSA-N
XLogP3.51
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.46
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze propyl 4-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanylmethyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(4-methylphenyl)methylsulfanyl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one
CID 135463918
2-[(4-aminophenyl)methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
CID 136923254
2-[(4-tert-butylphenyl)methylsulfanyl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one
CID 135546853
3-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanylmethyl]benzoic acid
CID 136923072
propyl 4-[[6-oxo-4-(phenoxymethyl)-1H-pyrimidin-2-yl]sulfanylmethyl]benzoate
CID 136687493
ethyl 2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]-2-phenylacetate
CID 135505106
2-butylsulfanyl-5,6,7,8-tetrahydro-3H-quinazolin-4-one
CID 135617884
2-[(3-methylphenyl)methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
CID 135412230
ethyl 4-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzoate
CID 136684553
ethyl 2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]propanoate
CID 136684143
2-butylsulfanyl-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
CID 135504848
4-[2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]ethoxy]benzoic acid
CID 136923342

Frequently Asked Questions

What is the IUPAC name of propyl 4-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanylmethyl]benzoate?
The IUPAC name of propyl 4-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanylmethyl]benzoate (CID 136685393) is propyl 4-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanylmethyl]benzoate.
What is the SMILES notation for propyl 4-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanylmethyl]benzoate?
The canonical SMILES for propyl 4-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanylmethyl]benzoate is CCCOC(=O)c1ccc(CSc2nc3c(c(=O)[nH]2)CCCC3)cc1.
What is the InChIKey of propyl 4-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanylmethyl]benzoate?
The InChIKey is XDYHPIHUGPOJJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O3S/c1-2-11-24-18(23)14-9-7-13(8-10-14)12-25-19-20-16-6-4-3-5-15(16)17(22)21-19/h7-10H,2-6,11-12H2,1H3,(H,20,21,22).
What are the key properties of propyl 4-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanylmethyl]benzoate?
propyl 4-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanylmethyl]benzoate has a molecular weight of 358.46 g/mol, XLogP of 3.51, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanylmethyl]benzoate is sourced from PubChem (CID 136685393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).