1-ethyl-3-[(E)-2-(3-methylthiophen-2-yl)ethenyl]-2-oxoquinoxaline-6-carboxylate

C18H15N2O3S- — CID 9041263

IUPAC1-ethyl-3-[(E)-2-(3-methylthiophen-2-yl)ethenyl]-2-oxoquinoxaline-6-carboxylate
SMILESCCn1c(=O)c(/C=C/c2sccc2C)nc2cc(C(=O)[O-])ccc21
InChIInChI=1S/C18H16N2O3S/c1-3-20-15-6-4-12(18(22)23)10-14(15)19-13(17(20)21)5-7-16-11(2)8-9-24-16/h4-10H,3H2,1-2H3,(H,22,23)/p-1/b7-5+
InChIKeyXLALUYSOMFALGP-FNORWQNLSA-M
MW339.40 g/mol
LogP2.32
Rot. Bonds4

About 1-ethyl-3-[(E)-2-(3-methylthiophen-2-yl)ethenyl]-2-oxoquinoxaline-6-carboxylate

1-ethyl-3-[(E)-2-(3-methylthiophen-2-yl)ethenyl]-2-oxoquinoxaline-6-carboxylate (PubChem CID 9041263) has the molecular formula C18H15N2O3S- and a molecular weight of 339.40 g/mol. Its IUPAC name is 1-ethyl-3-[(E)-2-(3-methylthiophen-2-yl)ethenyl]-2-oxoquinoxaline-6-carboxylate.

Molecular Properties

Compound Name1-ethyl-3-[(E)-2-(3-methylthiophen-2-yl)ethenyl]-2-oxoquinoxaline-6-carboxylate
PubChem CID9041263
Molecular FormulaC18H15N2O3S-
Molecular Weight339.40 g/mol
Exact Mass339.08
IUPAC Name1-ethyl-3-[(E)-2-(3-methylthiophen-2-yl)ethenyl]-2-oxoquinoxaline-6-carboxylate
SMILESCCn1c(=O)c(/C=C/c2sccc2C)nc2cc(C(=O)[O-])ccc21
InChIInChI=1S/C18H16N2O3S/c1-3-20-15-6-4-12(18(22)23)10-14(15)19-13(17(20)21)5-7-16-11(2)8-9-24-16/h4-10H,3H2,1-2H3,(H,22,23)/p-1/b7-5+
InChIKeyXLALUYSOMFALGP-FNORWQNLSA-M
XLogP2.32
TPSA75.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(E)-2-(3-methylthiophen-2-yl)ethenyl]-2-oxoquinoxaline-6-carboxylate?
The IUPAC name of 1-ethyl-3-[(E)-2-(3-methylthiophen-2-yl)ethenyl]-2-oxoquinoxaline-6-carboxylate (CID 9041263) is 1-ethyl-3-[(E)-2-(3-methylthiophen-2-yl)ethenyl]-2-oxoquinoxaline-6-carboxylate.
What is the SMILES notation for 1-ethyl-3-[(E)-2-(3-methylthiophen-2-yl)ethenyl]-2-oxoquinoxaline-6-carboxylate?
The canonical SMILES for 1-ethyl-3-[(E)-2-(3-methylthiophen-2-yl)ethenyl]-2-oxoquinoxaline-6-carboxylate is CCn1c(=O)c(/C=C/c2sccc2C)nc2cc(C(=O)[O-])ccc21.
What is the InChIKey of 1-ethyl-3-[(E)-2-(3-methylthiophen-2-yl)ethenyl]-2-oxoquinoxaline-6-carboxylate?
The InChIKey is XLALUYSOMFALGP-FNORWQNLSA-M. The full InChI is InChI=1S/C18H16N2O3S/c1-3-20-15-6-4-12(18(22)23)10-14(15)19-13(17(20)21)5-7-16-11(2)8-9-24-16/h4-10H,3H2,1-2H3,(H,22,23)/p-1/b7-5+.
What are the key properties of 1-ethyl-3-[(E)-2-(3-methylthiophen-2-yl)ethenyl]-2-oxoquinoxaline-6-carboxylate?
1-ethyl-3-[(E)-2-(3-methylthiophen-2-yl)ethenyl]-2-oxoquinoxaline-6-carboxylate has a molecular weight of 339.40 g/mol, XLogP of 2.32, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(E)-2-(3-methylthiophen-2-yl)ethenyl]-2-oxoquinoxaline-6-carboxylate is sourced from PubChem (CID 9041263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).