dimethyl 3-methyl-5-(oxolane-2-carbonylamino)thiophene-2,4-dicarboxylate

C14H17NO6S — CID 2862167

IUPACdimethyl 3-methyl-5-(oxolane-2-carbonylamino)thiophene-2,4-dicarboxylate
SMILESCOC(=O)c1sc(NC(=O)C2CCCO2)c(C(=O)OC)c1C
InChIInChI=1S/C14H17NO6S/c1-7-9(13(17)19-2)12(22-10(7)14(18)20-3)15-11(16)8-5-4-6-21-8/h8H,4-6H2,1-3H3,(H,15,16)
InChIKeyQPHFHPYGMKQAJC-UHFFFAOYSA-N
MW327.36 g/mol
LogP1.75
Rot. Bonds4

About dimethyl 3-methyl-5-(oxolane-2-carbonylamino)thiophene-2,4-dicarboxylate

dimethyl 3-methyl-5-(oxolane-2-carbonylamino)thiophene-2,4-dicarboxylate (PubChem CID 2862167) has the molecular formula C14H17NO6S and a molecular weight of 327.36 g/mol. Its IUPAC name is dimethyl 3-methyl-5-(oxolane-2-carbonylamino)thiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-methyl-5-(oxolane-2-carbonylamino)thiophene-2,4-dicarboxylate
PubChem CID2862167
Molecular FormulaC14H17NO6S
Molecular Weight327.36 g/mol
Exact Mass327.08
IUPAC Namedimethyl 3-methyl-5-(oxolane-2-carbonylamino)thiophene-2,4-dicarboxylate
SMILESCOC(=O)c1sc(NC(=O)C2CCCO2)c(C(=O)OC)c1C
InChIInChI=1S/C14H17NO6S/c1-7-9(13(17)19-2)12(22-10(7)14(18)20-3)15-11(16)8-5-4-6-21-8/h8H,4-6H2,1-3H3,(H,15,16)
InChIKeyQPHFHPYGMKQAJC-UHFFFAOYSA-N
XLogP1.75
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.36
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 5-carbamoyl-4-methyl-2-(oxolane-2-carbonylamino)thiophene-3-carboxylate
CID 2932484
ethyl 4-carbamoyl-3-methyl-5-[[(2R)-oxolane-2-carbonyl]amino]thiophene-2-carboxylate
CID 1221817
ethyl 5-carbamoyl-4-methyl-2-[[(2R)-oxolane-2-carbonyl]amino]thiophene-3-carboxylate
CID 897989
methyl 4-(4-bromophenyl)-5-methyl-2-(oxolane-2-carbonylamino)thiophene-3-carboxylate
CID 45154360
methyl (6R)-6-methyl-2-[[(2S)-oxolane-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 704113
4,5-dimethyl-2-[[(2S)-oxolane-2-carbonyl]amino]thiophene-3-carboxylic acid
CID 28858400
methyl 4-methyl-3-(oxolane-2-carbonylamino)thiophene-2-carboxylate
CID 114916149
methyl 5-(diethylcarbamoyl)-4-methyl-2-[[4-[(2S)-oxolane-2-carbonyl]piperazine-1-carbothioyl]amino]thiophene-3-carboxylate
CID 26864304
methyl 4-(3-chlorophenyl)-5-methyl-2-(oxolane-2-carbonylamino)thiophene-3-carboxylate
CID 45154361
4,5-dimethyl-2-(oxane-2-carbonylamino)thiophene-3-carboxylic acid
CID 55047609
methyl 2-(cyclohexanecarbonylamino)-4-methyl-5-(morpholine-4-carbonyl)thiophene-3-carboxylate
CID 2231943
methyl 4-[[(2R)-oxolane-2-carbonyl]amino]benzoate
CID 1086797

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-methyl-5-(oxolane-2-carbonylamino)thiophene-2,4-dicarboxylate?
The IUPAC name of dimethyl 3-methyl-5-(oxolane-2-carbonylamino)thiophene-2,4-dicarboxylate (CID 2862167) is dimethyl 3-methyl-5-(oxolane-2-carbonylamino)thiophene-2,4-dicarboxylate.
What is the SMILES notation for dimethyl 3-methyl-5-(oxolane-2-carbonylamino)thiophene-2,4-dicarboxylate?
The canonical SMILES for dimethyl 3-methyl-5-(oxolane-2-carbonylamino)thiophene-2,4-dicarboxylate is COC(=O)c1sc(NC(=O)C2CCCO2)c(C(=O)OC)c1C.
What is the InChIKey of dimethyl 3-methyl-5-(oxolane-2-carbonylamino)thiophene-2,4-dicarboxylate?
The InChIKey is QPHFHPYGMKQAJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO6S/c1-7-9(13(17)19-2)12(22-10(7)14(18)20-3)15-11(16)8-5-4-6-21-8/h8H,4-6H2,1-3H3,(H,15,16).
What are the key properties of dimethyl 3-methyl-5-(oxolane-2-carbonylamino)thiophene-2,4-dicarboxylate?
dimethyl 3-methyl-5-(oxolane-2-carbonylamino)thiophene-2,4-dicarboxylate has a molecular weight of 327.36 g/mol, XLogP of 1.75, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-methyl-5-(oxolane-2-carbonylamino)thiophene-2,4-dicarboxylate is sourced from PubChem (CID 2862167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).