cyclohexyl 2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetate

C18H22N2O3S — CID 655621

IUPACcyclohexyl 2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetate
SMILESCCn1c(SCC(=O)OC2CCCCC2)nc2ccccc2c1=O
InChIInChI=1S/C18H22N2O3S/c1-2-20-17(22)14-10-6-7-11-15(14)19-18(20)24-12-16(21)23-13-8-4-3-5-9-13/h6-7,10-11,13H,2-5,8-9,12H2,1H3
InChIKeyOEOSFQTZMPOJNI-UHFFFAOYSA-N
MW346.45 g/mol
LogP3.38
Rot. Bonds5

About cyclohexyl 2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetate

cyclohexyl 2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetate (PubChem CID 655621) has the molecular formula C18H22N2O3S and a molecular weight of 346.45 g/mol. Its IUPAC name is cyclohexyl 2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetate.

Molecular Properties

Compound Namecyclohexyl 2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetate
PubChem CID655621
Molecular FormulaC18H22N2O3S
Molecular Weight346.45 g/mol
Exact Mass346.14
IUPAC Namecyclohexyl 2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetate
SMILESCCn1c(SCC(=O)OC2CCCCC2)nc2ccccc2c1=O
InChIInChI=1S/C18H22N2O3S/c1-2-20-17(22)14-10-6-7-11-15(14)19-18(20)24-12-16(21)23-13-8-4-3-5-9-13/h6-7,10-11,13H,2-5,8-9,12H2,1H3
InChIKeyOEOSFQTZMPOJNI-UHFFFAOYSA-N
XLogP3.38
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.45
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of cyclohexyl 2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetate?
The IUPAC name of cyclohexyl 2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetate (CID 655621) is cyclohexyl 2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetate.
What is the SMILES notation for cyclohexyl 2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetate?
The canonical SMILES for cyclohexyl 2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetate is CCn1c(SCC(=O)OC2CCCCC2)nc2ccccc2c1=O.
What is the InChIKey of cyclohexyl 2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetate?
The InChIKey is OEOSFQTZMPOJNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3S/c1-2-20-17(22)14-10-6-7-11-15(14)19-18(20)24-12-16(21)23-13-8-4-3-5-9-13/h6-7,10-11,13H,2-5,8-9,12H2,1H3.
What are the key properties of cyclohexyl 2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetate?
cyclohexyl 2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetate has a molecular weight of 346.45 g/mol, XLogP of 3.38, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetate is sourced from PubChem (CID 655621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).