2-(6,7-dimethoxy-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetic acid

C15H16N2O5S — CID 7174417

IUPAC2-(6,7-dimethoxy-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetic acid
SMILESC=CCn1c(SCC(=O)O)nc2cc(OC)c(OC)cc2c1=O
InChIInChI=1S/C15H16N2O5S/c1-4-5-17-14(20)9-6-11(21-2)12(22-3)7-10(9)16-15(17)23-8-13(18)19/h4,6-7H,1,5,8H2,2-3H3,(H,18,19)
InChIKeyAOPUQWWOZNLLNI-UHFFFAOYSA-N
MW336.37 g/mol
LogP1.78
Rot. Bonds7

About 2-(6,7-dimethoxy-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetic acid

2-(6,7-dimethoxy-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetic acid (PubChem CID 7174417) has the molecular formula C15H16N2O5S and a molecular weight of 336.37 g/mol. Its IUPAC name is 2-(6,7-dimethoxy-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetic acid.

Molecular Properties

Compound Name2-(6,7-dimethoxy-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetic acid
PubChem CID7174417
Molecular FormulaC15H16N2O5S
Molecular Weight336.37 g/mol
Exact Mass336.08
IUPAC Name2-(6,7-dimethoxy-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetic acid
SMILESC=CCn1c(SCC(=O)O)nc2cc(OC)c(OC)cc2c1=O
InChIInChI=1S/C15H16N2O5S/c1-4-5-17-14(20)9-6-11(21-2)12(22-3)7-10(9)16-15(17)23-8-13(18)19/h4,6-7H,1,5,8H2,2-3H3,(H,18,19)
InChIKeyAOPUQWWOZNLLNI-UHFFFAOYSA-N
XLogP1.78
TPSA90.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.37
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(3-ethyl-6,7-dimethoxy-4-oxoquinazolin-2-yl)sulfanylacetic acid
CID 7174419
2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide
CID 27944082
2-(5-methyl-3-prop-2-enylimidazo[4,5-b]pyridin-2-yl)sulfanylacetic acid
CID 81138149
6-chloro-2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-3-prop-2-enylquinazolin-4-one
CID 4819889
2-[(2-methoxy-5-methylphenyl)methylsulfanyl]-3-prop-2-enylquinazolin-4-one
CID 8947099
2-(5-methyl-1-prop-2-enylbenzimidazol-2-yl)sulfanylacetic acid
CID 43670376
2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetate
CID 6943444
2-ethylsulfanyl-3-prop-2-enylbenzo[g]quinazolin-4-one
CID 132516723
2-(6-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-ethylacetamide
CID 2487705
4-methoxy-N-[2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetyl]benzamide
CID 16537815
2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetic acid
CID 43220154
2-[2-(3-chlorophenyl)-2-oxoethyl]sulfanyl-3-prop-2-enylquinazolin-4-one
CID 16537905

Frequently Asked Questions

What is the IUPAC name of 2-(6,7-dimethoxy-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetic acid?
The IUPAC name of 2-(6,7-dimethoxy-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetic acid (CID 7174417) is 2-(6,7-dimethoxy-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetic acid.
What is the SMILES notation for 2-(6,7-dimethoxy-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetic acid?
The canonical SMILES for 2-(6,7-dimethoxy-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetic acid is C=CCn1c(SCC(=O)O)nc2cc(OC)c(OC)cc2c1=O.
What is the InChIKey of 2-(6,7-dimethoxy-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetic acid?
The InChIKey is AOPUQWWOZNLLNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O5S/c1-4-5-17-14(20)9-6-11(21-2)12(22-3)7-10(9)16-15(17)23-8-13(18)19/h4,6-7H,1,5,8H2,2-3H3,(H,18,19).
What are the key properties of 2-(6,7-dimethoxy-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetic acid?
2-(6,7-dimethoxy-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetic acid has a molecular weight of 336.37 g/mol, XLogP of 1.78, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6,7-dimethoxy-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetic acid is sourced from PubChem (CID 7174417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).