ethyl 4-(3-cyclopropyl-4-oxoquinazolin-2-yl)sulfanylbutanoate

C17H20N2O3S — CID 42805882

IUPACethyl 4-(3-cyclopropyl-4-oxoquinazolin-2-yl)sulfanylbutanoate
SMILESCCOC(=O)CCCSc1nc2ccccc2c(=O)n1C1CC1
InChIInChI=1S/C17H20N2O3S/c1-2-22-15(20)8-5-11-23-17-18-14-7-4-3-6-13(14)16(21)19(17)12-9-10-12/h3-4,6-7,12H,2,5,8-11H2,1H3
InChIKeyTWHAMHUNWJONOS-UHFFFAOYSA-N
MW332.43 g/mol
LogP3.17
Rot. Bonds7

About ethyl 4-(3-cyclopropyl-4-oxoquinazolin-2-yl)sulfanylbutanoate

ethyl 4-(3-cyclopropyl-4-oxoquinazolin-2-yl)sulfanylbutanoate (PubChem CID 42805882) has the molecular formula C17H20N2O3S and a molecular weight of 332.43 g/mol. Its IUPAC name is ethyl 4-(3-cyclopropyl-4-oxoquinazolin-2-yl)sulfanylbutanoate.

Molecular Properties

Compound Nameethyl 4-(3-cyclopropyl-4-oxoquinazolin-2-yl)sulfanylbutanoate
PubChem CID42805882
Molecular FormulaC17H20N2O3S
Molecular Weight332.43 g/mol
Exact Mass332.12
IUPAC Nameethyl 4-(3-cyclopropyl-4-oxoquinazolin-2-yl)sulfanylbutanoate
SMILESCCOC(=O)CCCSc1nc2ccccc2c(=O)n1C1CC1
InChIInChI=1S/C17H20N2O3S/c1-2-22-15(20)8-5-11-23-17-18-14-7-4-3-6-13(14)16(21)19(17)12-9-10-12/h3-4,6-7,12H,2,5,8-11H2,1H3
InChIKeyTWHAMHUNWJONOS-UHFFFAOYSA-N
XLogP3.17
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(3-cyclopropyl-4-oxoquinazolin-2-yl)sulfanylpentanoate
CID 42805883
2-(3-cyclopropyl-4-oxoquinazolin-2-yl)sulfanyl-N-(3-ethoxypropyl)acetamide
CID 17454712
3-cyclopropyl-2-[2-(3,5-dimethylphenoxy)ethylsulfanyl]quinazolin-4-one
CID 8979700
ethyl 2-[3-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-oxoquinazolin-2-yl]sulfanylacetate
CID 11911189
N-cyclohexyl-2-(3-cyclopropyl-4-oxoquinazolin-2-yl)sulfanyl-N-ethylacetamide
CID 8980002
2-(3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanyl-N,N-dimethylacetamide
CID 9362378
2-(3-cyclohexyl-4-oxoquinazolin-2-yl)sulfanyl-N,N-diethylacetamide
CID 1071921
ethyl 4-[2-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]piperidine-1-carboxylate
CID 4581851
2-(3-cyclopropyl-4-oxoquinazolin-2-yl)sulfanyl-N-phenyl-N-propan-2-ylacetamide
CID 51217015
2-(3-cyclopropyl-4-oxoquinazolin-2-yl)sulfanyl-N-methyl-N-[(1R)-1-phenylethyl]acetamide
CID 8981389
3-cyclopropyl-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylquinazolin-4-one
CID 8979691
3-cyclopropyl-2-[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl]sulfanylquinazolin-4-one
CID 8981120

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-cyclopropyl-4-oxoquinazolin-2-yl)sulfanylbutanoate?
The IUPAC name of ethyl 4-(3-cyclopropyl-4-oxoquinazolin-2-yl)sulfanylbutanoate (CID 42805882) is ethyl 4-(3-cyclopropyl-4-oxoquinazolin-2-yl)sulfanylbutanoate.
What is the SMILES notation for ethyl 4-(3-cyclopropyl-4-oxoquinazolin-2-yl)sulfanylbutanoate?
The canonical SMILES for ethyl 4-(3-cyclopropyl-4-oxoquinazolin-2-yl)sulfanylbutanoate is CCOC(=O)CCCSc1nc2ccccc2c(=O)n1C1CC1.
What is the InChIKey of ethyl 4-(3-cyclopropyl-4-oxoquinazolin-2-yl)sulfanylbutanoate?
The InChIKey is TWHAMHUNWJONOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O3S/c1-2-22-15(20)8-5-11-23-17-18-14-7-4-3-6-13(14)16(21)19(17)12-9-10-12/h3-4,6-7,12H,2,5,8-11H2,1H3.
What are the key properties of ethyl 4-(3-cyclopropyl-4-oxoquinazolin-2-yl)sulfanylbutanoate?
ethyl 4-(3-cyclopropyl-4-oxoquinazolin-2-yl)sulfanylbutanoate has a molecular weight of 332.43 g/mol, XLogP of 3.17, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-cyclopropyl-4-oxoquinazolin-2-yl)sulfanylbutanoate is sourced from PubChem (CID 42805882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).