methyl 4-methylsulfanyl-2-oxo-6-thiophen-2-ylpyran-3-carboxylate

C12H10O4S2 — CID 11277525

IUPACmethyl 4-methylsulfanyl-2-oxo-6-thiophen-2-ylpyran-3-carboxylate
SMILESCOC(=O)c1c(SC)cc(-c2cccs2)oc1=O
InChIInChI=1S/C12H10O4S2/c1-15-11(13)10-9(17-2)6-7(16-12(10)14)8-4-3-5-18-8/h3-6H,1-2H3
InChIKeyNQTRQZCLVZYMTI-UHFFFAOYSA-N
MW282.34 g/mol
LogP2.88
Rot. Bonds3

About methyl 4-methylsulfanyl-2-oxo-6-thiophen-2-ylpyran-3-carboxylate

methyl 4-methylsulfanyl-2-oxo-6-thiophen-2-ylpyran-3-carboxylate (PubChem CID 11277525) has the molecular formula C12H10O4S2 and a molecular weight of 282.34 g/mol. Its IUPAC name is methyl 4-methylsulfanyl-2-oxo-6-thiophen-2-ylpyran-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-methylsulfanyl-2-oxo-6-thiophen-2-ylpyran-3-carboxylate
PubChem CID11277525
Molecular FormulaC12H10O4S2
Molecular Weight282.34 g/mol
Exact Mass282.00
IUPAC Namemethyl 4-methylsulfanyl-2-oxo-6-thiophen-2-ylpyran-3-carboxylate
SMILESCOC(=O)c1c(SC)cc(-c2cccs2)oc1=O
InChIInChI=1S/C12H10O4S2/c1-15-11(13)10-9(17-2)6-7(16-12(10)14)8-4-3-5-18-8/h3-6H,1-2H3
InChIKeyNQTRQZCLVZYMTI-UHFFFAOYSA-N
XLogP2.88
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 4-methylsulfanyl-2-oxo-6-thiophen-2-ylpyran-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,3-Diethyl 2-(2-thienylmethylene)propanedioate
CID 34880
dimethyl 2-((2E)-2-methyl-3-(2-thienyl)prop-2-enylidene)propane-1,3-dioate
CID 5403792
4-hydroxy-6-methyl-3-[3-(2-thienyl)acryloyl]-2H-pyran-2-one
CID 135409945
2H-Pyran-3-carbonitrile, 4-(methylthio)-2-oxo-6-(2-thienyl)-
CID 10890299
(2S)-5-methyl-2-thiophen-2-yl-2,3-dihydropyran-6-one
CID 70682562
5-Methyl-2-thiophen-2-yl-2,3-dihydropyran-6-one
CID 70682563
(2S)-4-methyl-2-thiophen-2-yl-2H-furan-5-one
CID 70686795
(2R)-5-methyl-2-thiophen-2-yl-2,3-dihydropyran-6-one
CID 70688875
4-methyl-2-thiophen-2-yl-2H-furan-5-one
CID 70690958
1-Thiophen-2-yl-5,6,7,8-tetrahydroisochromen-3-one
CID 171344631
Dimethyl [3-(2-thienyl)-2-propen-1-ylidene]malonate
CID 781578
1,3-Dimethyl 2-(thiophen-2-ylmethylidene)propanedioate
CID 12581022

Frequently Asked Questions

What is the IUPAC name of methyl 4-methylsulfanyl-2-oxo-6-thiophen-2-ylpyran-3-carboxylate?
The IUPAC name of methyl 4-methylsulfanyl-2-oxo-6-thiophen-2-ylpyran-3-carboxylate (CID 11277525) is methyl 4-methylsulfanyl-2-oxo-6-thiophen-2-ylpyran-3-carboxylate.
What is the SMILES notation for methyl 4-methylsulfanyl-2-oxo-6-thiophen-2-ylpyran-3-carboxylate?
The canonical SMILES for methyl 4-methylsulfanyl-2-oxo-6-thiophen-2-ylpyran-3-carboxylate is COC(=O)c1c(SC)cc(-c2cccs2)oc1=O.
What is the InChIKey of methyl 4-methylsulfanyl-2-oxo-6-thiophen-2-ylpyran-3-carboxylate?
The InChIKey is NQTRQZCLVZYMTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10O4S2/c1-15-11(13)10-9(17-2)6-7(16-12(10)14)8-4-3-5-18-8/h3-6H,1-2H3.
What are the key properties of methyl 4-methylsulfanyl-2-oxo-6-thiophen-2-ylpyran-3-carboxylate?
methyl 4-methylsulfanyl-2-oxo-6-thiophen-2-ylpyran-3-carboxylate has a molecular weight of 282.34 g/mol, XLogP of 2.88, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methylsulfanyl-2-oxo-6-thiophen-2-ylpyran-3-carboxylate is sourced from PubChem (CID 11277525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).