(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl 2,3-dioxo-1,4-dihydroquinoxaline-6-carboxylate

C17H11N3O4S2 — CID 8888083

IUPAC(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl 2,3-dioxo-1,4-dihydroquinoxaline-6-carboxylate
SMILESO=C(OCc1csc(-c2ccsc2)n1)c1ccc2[nH]c(=O)c(=O)[nH]c2c1
InChIInChI=1S/C17H11N3O4S2/c21-14-15(22)20-13-5-9(1-2-12(13)19-14)17(23)24-6-11-8-26-16(18-11)10-3-4-25-7-10/h1-5,7-8H,6H2,(H,19,21)(H,20,22)
InChIKeySNCDSIOYTNIHNI-UHFFFAOYSA-N
MW385.43 g/mol
LogP2.76
Rot. Bonds4

About (2-thiophen-3-yl-1,3-thiazol-4-yl)methyl 2,3-dioxo-1,4-dihydroquinoxaline-6-carboxylate

(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl 2,3-dioxo-1,4-dihydroquinoxaline-6-carboxylate (PubChem CID 8888083) has the molecular formula C17H11N3O4S2 and a molecular weight of 385.43 g/mol. Its IUPAC name is (2-thiophen-3-yl-1,3-thiazol-4-yl)methyl 2,3-dioxo-1,4-dihydroquinoxaline-6-carboxylate.

Molecular Properties

Compound Name(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl 2,3-dioxo-1,4-dihydroquinoxaline-6-carboxylate
PubChem CID8888083
Molecular FormulaC17H11N3O4S2
Molecular Weight385.43 g/mol
Exact Mass385.02
IUPAC Name(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl 2,3-dioxo-1,4-dihydroquinoxaline-6-carboxylate
SMILESO=C(OCc1csc(-c2ccsc2)n1)c1ccc2[nH]c(=O)c(=O)[nH]c2c1
InChIInChI=1S/C17H11N3O4S2/c21-14-15(22)20-13-5-9(1-2-12(13)19-14)17(23)24-6-11-8-26-16(18-11)10-3-4-25-7-10/h1-5,7-8H,6H2,(H,19,21)(H,20,22)
InChIKeySNCDSIOYTNIHNI-UHFFFAOYSA-N
XLogP2.76
TPSA104.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.43
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl 3,4-dimethoxybenzoate
CID 8649074
(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl 2,3-dimethylquinoxaline-6-carboxylate
CID 8945238
(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl 3-methylsulfonylbenzoate
CID 18203452
(2-phenyl-1,3-thiazol-4-yl)methyl 3,4-difluorobenzoate
CID 30305825
[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 3,5-dimethylbenzoate
CID 7749255
[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-thiophen-3-yl-1,3-thiazole-4-carboxylate
CID 24522758
(2-phenyl-1,3-thiazol-4-yl)methyl 3,5-dimethoxy-4-methylbenzoate
CID 4857964
6-[4-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]sulfonyl-1,4-dihydroquinoxaline-2,3-dione
CID 24656784
(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl 2-chloro-5-nitrobenzoate
CID 8647607
(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate
CID 8972341
(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl 2-acetamido-3-methylbenzoate
CID 16625749
(2-phenyl-1,3-thiazol-4-yl)methyl pyridine-4-carboxylate
CID 7478095

Frequently Asked Questions

What is the IUPAC name of (2-thiophen-3-yl-1,3-thiazol-4-yl)methyl 2,3-dioxo-1,4-dihydroquinoxaline-6-carboxylate?
The IUPAC name of (2-thiophen-3-yl-1,3-thiazol-4-yl)methyl 2,3-dioxo-1,4-dihydroquinoxaline-6-carboxylate (CID 8888083) is (2-thiophen-3-yl-1,3-thiazol-4-yl)methyl 2,3-dioxo-1,4-dihydroquinoxaline-6-carboxylate.
What is the SMILES notation for (2-thiophen-3-yl-1,3-thiazol-4-yl)methyl 2,3-dioxo-1,4-dihydroquinoxaline-6-carboxylate?
The canonical SMILES for (2-thiophen-3-yl-1,3-thiazol-4-yl)methyl 2,3-dioxo-1,4-dihydroquinoxaline-6-carboxylate is O=C(OCc1csc(-c2ccsc2)n1)c1ccc2[nH]c(=O)c(=O)[nH]c2c1.
What is the InChIKey of (2-thiophen-3-yl-1,3-thiazol-4-yl)methyl 2,3-dioxo-1,4-dihydroquinoxaline-6-carboxylate?
The InChIKey is SNCDSIOYTNIHNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11N3O4S2/c21-14-15(22)20-13-5-9(1-2-12(13)19-14)17(23)24-6-11-8-26-16(18-11)10-3-4-25-7-10/h1-5,7-8H,6H2,(H,19,21)(H,20,22).
What are the key properties of (2-thiophen-3-yl-1,3-thiazol-4-yl)methyl 2,3-dioxo-1,4-dihydroquinoxaline-6-carboxylate?
(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl 2,3-dioxo-1,4-dihydroquinoxaline-6-carboxylate has a molecular weight of 385.43 g/mol, XLogP of 2.76, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-thiophen-3-yl-1,3-thiazol-4-yl)methyl 2,3-dioxo-1,4-dihydroquinoxaline-6-carboxylate is sourced from PubChem (CID 8888083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).