methyl 4,5-dimethyl-2-(oxane-4-carbonylamino)thiophene-3-carboxylate

C14H19NO4S — CID 31965251

IUPACmethyl 4,5-dimethyl-2-(oxane-4-carbonylamino)thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)C2CCOCC2)sc(C)c1C
InChIInChI=1S/C14H19NO4S/c1-8-9(2)20-13(11(8)14(17)18-3)15-12(16)10-4-6-19-7-5-10/h10H,4-7H2,1-3H3,(H,15,16)
InChIKeyMHZRTZCUDAHPMI-UHFFFAOYSA-N
MW297.38 g/mol
LogP2.52
Rot. Bonds3

About methyl 4,5-dimethyl-2-(oxane-4-carbonylamino)thiophene-3-carboxylate

methyl 4,5-dimethyl-2-(oxane-4-carbonylamino)thiophene-3-carboxylate (PubChem CID 31965251) has the molecular formula C14H19NO4S and a molecular weight of 297.38 g/mol. Its IUPAC name is methyl 4,5-dimethyl-2-(oxane-4-carbonylamino)thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 4,5-dimethyl-2-(oxane-4-carbonylamino)thiophene-3-carboxylate
PubChem CID31965251
Molecular FormulaC14H19NO4S
Molecular Weight297.38 g/mol
Exact Mass297.10
IUPAC Namemethyl 4,5-dimethyl-2-(oxane-4-carbonylamino)thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)C2CCOCC2)sc(C)c1C
InChIInChI=1S/C14H19NO4S/c1-8-9(2)20-13(11(8)14(17)18-3)15-12(16)10-4-6-19-7-5-10/h10H,4-7H2,1-3H3,(H,15,16)
InChIKeyMHZRTZCUDAHPMI-UHFFFAOYSA-N
XLogP2.52
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-(cyclohexanecarbonylamino)-4-methyl-5-(morpholine-4-carbonyl)thiophene-3-carboxylate
CID 2231943
2-(cyclopropanecarbonylamino)-4,5-dimethylthiophene-3-carboxylate
CID 7128933
ethyl (3S)-3-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)carbamoyl]piperidine-1-carboxylate
CID 51933764
methyl 2-[(2-amino-2-cyclopropylpropanoyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 61260571
1-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)carbamoyl]piperidine-4-carboxylic acid
CID 122078600
[2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl] 2-(cyclopropanecarbonylamino)-4,5-dimethylthiophene-3-carboxylate
CID 17423220
methyl 4,5-dimethyl-2-(3-methylbut-2-enoylamino)thiophene-3-carboxylate
CID 113220579
methyl 2-[[1-(5-chlorothiophen-2-yl)sulfonylpiperidine-4-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 41100151
6-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylate
CID 4745905
methyl 4,5-dimethyl-2-[[1-[(E)-2-phenylethenyl]sulfonylpiperidine-4-carbonyl]amino]thiophene-3-carboxylate
CID 16550370
methyl 2-[3-[3-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-3-oxopropyl]sulfanylpropanoylamino]-4,5-dimethylthiophene-3-carboxylate
CID 4244442
(1-oxo-1-pyrrolidin-1-ylpropan-2-yl) 2-(cyclopropanecarbonylamino)-4,5-dimethylthiophene-3-carboxylate
CID 17421417

Frequently Asked Questions

What is the IUPAC name of methyl 4,5-dimethyl-2-(oxane-4-carbonylamino)thiophene-3-carboxylate?
The IUPAC name of methyl 4,5-dimethyl-2-(oxane-4-carbonylamino)thiophene-3-carboxylate (CID 31965251) is methyl 4,5-dimethyl-2-(oxane-4-carbonylamino)thiophene-3-carboxylate.
What is the SMILES notation for methyl 4,5-dimethyl-2-(oxane-4-carbonylamino)thiophene-3-carboxylate?
The canonical SMILES for methyl 4,5-dimethyl-2-(oxane-4-carbonylamino)thiophene-3-carboxylate is COC(=O)c1c(NC(=O)C2CCOCC2)sc(C)c1C.
What is the InChIKey of methyl 4,5-dimethyl-2-(oxane-4-carbonylamino)thiophene-3-carboxylate?
The InChIKey is MHZRTZCUDAHPMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4S/c1-8-9(2)20-13(11(8)14(17)18-3)15-12(16)10-4-6-19-7-5-10/h10H,4-7H2,1-3H3,(H,15,16).
What are the key properties of methyl 4,5-dimethyl-2-(oxane-4-carbonylamino)thiophene-3-carboxylate?
methyl 4,5-dimethyl-2-(oxane-4-carbonylamino)thiophene-3-carboxylate has a molecular weight of 297.38 g/mol, XLogP of 2.52, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,5-dimethyl-2-(oxane-4-carbonylamino)thiophene-3-carboxylate is sourced from PubChem (CID 31965251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).