ethyl 2-[3-(cyclopentylmethyl)-4-oxoquinazolin-2-yl]sulfanylacetate

C18H22N2O3S — CID 791485

IUPACethyl 2-[3-(cyclopentylmethyl)-4-oxoquinazolin-2-yl]sulfanylacetate
SMILESCCOC(=O)CSc1nc2ccccc2c(=O)n1CC1CCCC1
InChIInChI=1S/C18H22N2O3S/c1-2-23-16(21)12-24-18-19-15-10-6-5-9-14(15)17(22)20(18)11-13-7-3-4-8-13/h5-6,9-10,13H,2-4,7-8,11-12H2,1H3
InChIKeyZPZLCJRNVCYCIB-UHFFFAOYSA-N
MW346.45 g/mol
LogP3.24
Rot. Bonds6

About ethyl 2-[3-(cyclopentylmethyl)-4-oxoquinazolin-2-yl]sulfanylacetate

ethyl 2-[3-(cyclopentylmethyl)-4-oxoquinazolin-2-yl]sulfanylacetate (PubChem CID 791485) has the molecular formula C18H22N2O3S and a molecular weight of 346.45 g/mol. Its IUPAC name is ethyl 2-[3-(cyclopentylmethyl)-4-oxoquinazolin-2-yl]sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-[3-(cyclopentylmethyl)-4-oxoquinazolin-2-yl]sulfanylacetate
PubChem CID791485
Molecular FormulaC18H22N2O3S
Molecular Weight346.45 g/mol
Exact Mass346.14
IUPAC Nameethyl 2-[3-(cyclopentylmethyl)-4-oxoquinazolin-2-yl]sulfanylacetate
SMILESCCOC(=O)CSc1nc2ccccc2c(=O)n1CC1CCCC1
InChIInChI=1S/C18H22N2O3S/c1-2-23-16(21)12-24-18-19-15-10-6-5-9-14(15)17(22)20(18)11-13-7-3-4-8-13/h5-6,9-10,13H,2-4,7-8,11-12H2,1H3
InChIKeyZPZLCJRNVCYCIB-UHFFFAOYSA-N
XLogP3.24
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.45
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(cyclopentylmethyl)-4-oxoquinazolin-2-yl]sulfanylacetate?
The IUPAC name of ethyl 2-[3-(cyclopentylmethyl)-4-oxoquinazolin-2-yl]sulfanylacetate (CID 791485) is ethyl 2-[3-(cyclopentylmethyl)-4-oxoquinazolin-2-yl]sulfanylacetate.
What is the SMILES notation for ethyl 2-[3-(cyclopentylmethyl)-4-oxoquinazolin-2-yl]sulfanylacetate?
The canonical SMILES for ethyl 2-[3-(cyclopentylmethyl)-4-oxoquinazolin-2-yl]sulfanylacetate is CCOC(=O)CSc1nc2ccccc2c(=O)n1CC1CCCC1.
What is the InChIKey of ethyl 2-[3-(cyclopentylmethyl)-4-oxoquinazolin-2-yl]sulfanylacetate?
The InChIKey is ZPZLCJRNVCYCIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3S/c1-2-23-16(21)12-24-18-19-15-10-6-5-9-14(15)17(22)20(18)11-13-7-3-4-8-13/h5-6,9-10,13H,2-4,7-8,11-12H2,1H3.
What are the key properties of ethyl 2-[3-(cyclopentylmethyl)-4-oxoquinazolin-2-yl]sulfanylacetate?
ethyl 2-[3-(cyclopentylmethyl)-4-oxoquinazolin-2-yl]sulfanylacetate has a molecular weight of 346.45 g/mol, XLogP of 3.24, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(cyclopentylmethyl)-4-oxoquinazolin-2-yl]sulfanylacetate is sourced from PubChem (CID 791485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).