(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 1-ethyl-3-methyl-2-oxoquinoxaline-6-carboxylate

C19H16N4O4S — CID 135680380

IUPAC(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 1-ethyl-3-methyl-2-oxoquinoxaline-6-carboxylate
SMILESCCn1c(=O)c(C)nc2cc(C(=O)OCc3nc4ccsc4c(=O)[nH]3)ccc21
InChIInChI=1S/C19H16N4O4S/c1-3-23-14-5-4-11(8-13(14)20-10(2)18(23)25)19(26)27-9-15-21-12-6-7-28-16(12)17(24)22-15/h4-8H,3,9H2,1-2H3,(H,21,22,24)
InChIKeyAVXMLWLHAGTBFB-UHFFFAOYSA-N
MW396.43 g/mol
LogP2.38
Rot. Bonds4

About (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 1-ethyl-3-methyl-2-oxoquinoxaline-6-carboxylate

(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 1-ethyl-3-methyl-2-oxoquinoxaline-6-carboxylate (PubChem CID 135680380) has the molecular formula C19H16N4O4S and a molecular weight of 396.43 g/mol. Its IUPAC name is (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 1-ethyl-3-methyl-2-oxoquinoxaline-6-carboxylate.

Molecular Properties

Compound Name(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 1-ethyl-3-methyl-2-oxoquinoxaline-6-carboxylate
PubChem CID135680380
Molecular FormulaC19H16N4O4S
Molecular Weight396.43 g/mol
Exact Mass396.09
IUPAC Name(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 1-ethyl-3-methyl-2-oxoquinoxaline-6-carboxylate
SMILESCCn1c(=O)c(C)nc2cc(C(=O)OCc3nc4ccsc4c(=O)[nH]3)ccc21
InChIInChI=1S/C19H16N4O4S/c1-3-23-14-5-4-11(8-13(14)20-10(2)18(23)25)19(26)27-9-15-21-12-6-7-28-16(12)17(24)22-15/h4-8H,3,9H2,1-2H3,(H,21,22,24)
InChIKeyAVXMLWLHAGTBFB-UHFFFAOYSA-N
XLogP2.38
TPSA106.94 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.43
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 1-ethyl-3-methyl-2-oxoquinoxaline-6-carboxylate?
The IUPAC name of (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 1-ethyl-3-methyl-2-oxoquinoxaline-6-carboxylate (CID 135680380) is (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 1-ethyl-3-methyl-2-oxoquinoxaline-6-carboxylate.
What is the SMILES notation for (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 1-ethyl-3-methyl-2-oxoquinoxaline-6-carboxylate?
The canonical SMILES for (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 1-ethyl-3-methyl-2-oxoquinoxaline-6-carboxylate is CCn1c(=O)c(C)nc2cc(C(=O)OCc3nc4ccsc4c(=O)[nH]3)ccc21.
What is the InChIKey of (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 1-ethyl-3-methyl-2-oxoquinoxaline-6-carboxylate?
The InChIKey is AVXMLWLHAGTBFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O4S/c1-3-23-14-5-4-11(8-13(14)20-10(2)18(23)25)19(26)27-9-15-21-12-6-7-28-16(12)17(24)22-15/h4-8H,3,9H2,1-2H3,(H,21,22,24).
What are the key properties of (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 1-ethyl-3-methyl-2-oxoquinoxaline-6-carboxylate?
(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 1-ethyl-3-methyl-2-oxoquinoxaline-6-carboxylate has a molecular weight of 396.43 g/mol, XLogP of 2.38, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 1-ethyl-3-methyl-2-oxoquinoxaline-6-carboxylate is sourced from PubChem (CID 135680380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).