butyl 2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetate

C17H19ClN2O3S — CID 55307983

IUPACbutyl 2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetate
SMILESC=CCn1c(SCC(=O)OCCCC)nc2cc(Cl)ccc2c1=O
InChIInChI=1S/C17H19ClN2O3S/c1-3-5-9-23-15(21)11-24-17-19-14-10-12(18)6-7-13(14)16(22)20(17)8-4-2/h4,6-7,10H,2-3,5,8-9,11H2,1H3
InChIKeySUOOSDIOAYFWAW-UHFFFAOYSA-N
MW366.87 g/mol
LogP3.67
Rot. Bonds8

About butyl 2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetate

butyl 2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetate (PubChem CID 55307983) has the molecular formula C17H19ClN2O3S and a molecular weight of 366.87 g/mol. Its IUPAC name is butyl 2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetate.

Molecular Properties

Compound Namebutyl 2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetate
PubChem CID55307983
Molecular FormulaC17H19ClN2O3S
Molecular Weight366.87 g/mol
Exact Mass366.08
IUPAC Namebutyl 2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetate
SMILESC=CCn1c(SCC(=O)OCCCC)nc2cc(Cl)ccc2c1=O
InChIInChI=1S/C17H19ClN2O3S/c1-3-5-9-23-15(21)11-24-17-19-14-10-12(18)6-7-13(14)16(22)20(17)8-4-2/h4,6-7,10H,2-3,5,8-9,11H2,1H3
InChIKeySUOOSDIOAYFWAW-UHFFFAOYSA-N
XLogP3.67
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.87
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-carbamoyl-2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide
CID 16504737
N-(tert-butylcarbamoyl)-2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide
CID 16504682
2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-(cyclopropylmethyl)acetamide
CID 46525818
2-(6-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-ethylacetamide
CID 2487705
2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-(cyclohexylmethyl)acetamide
CID 16504836
6-amino-5-[2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetyl]-1-(2-methoxyethyl)pyrimidine-2,4-dione
CID 24567355
N-[2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetyl]-1-methylpyrrole-2-carboxamide
CID 17485842
2-(7-chloro-4-oxo-3-propylquinazolin-2-yl)sulfanylacetamide
CID 2488402
7-chloro-2-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]sulfanyl-3-(3-methoxypropyl)quinazolin-4-one
CID 42015397
2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-(3-methylsulfanylphenyl)acetamide
CID 16504882
2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)acetamide
CID 46607337
6-chloro-2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-3-prop-2-enylquinazolin-4-one
CID 7358885

Frequently Asked Questions

What is the IUPAC name of butyl 2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetate?
The IUPAC name of butyl 2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetate (CID 55307983) is butyl 2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetate.
What is the SMILES notation for butyl 2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetate?
The canonical SMILES for butyl 2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetate is C=CCn1c(SCC(=O)OCCCC)nc2cc(Cl)ccc2c1=O.
What is the InChIKey of butyl 2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetate?
The InChIKey is SUOOSDIOAYFWAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN2O3S/c1-3-5-9-23-15(21)11-24-17-19-14-10-12(18)6-7-13(14)16(22)20(17)8-4-2/h4,6-7,10H,2-3,5,8-9,11H2,1H3.
What are the key properties of butyl 2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetate?
butyl 2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetate has a molecular weight of 366.87 g/mol, XLogP of 3.67, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetate is sourced from PubChem (CID 55307983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).