methyl 4-butan-2-ylthiophene-3-carboxylate

C10H14O2S — CID 114748244

IUPACmethyl 4-butan-2-ylthiophene-3-carboxylate
SMILESCCC(C)c1cscc1C(=O)OC
InChIInChI=1S/C10H14O2S/c1-4-7(2)8-5-13-6-9(8)10(11)12-3/h5-7H,4H2,1-3H3
InChIKeyKWLPVKXSMBMZPA-UHFFFAOYSA-N
MW198.29 g/mol
LogP3.05
Rot. Bonds3

About methyl 4-butan-2-ylthiophene-3-carboxylate

methyl 4-butan-2-ylthiophene-3-carboxylate (PubChem CID 114748244) has the molecular formula C10H14O2S and a molecular weight of 198.29 g/mol. Its IUPAC name is methyl 4-butan-2-ylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-butan-2-ylthiophene-3-carboxylate
PubChem CID114748244
Molecular FormulaC10H14O2S
Molecular Weight198.29 g/mol
Exact Mass198.07
IUPAC Namemethyl 4-butan-2-ylthiophene-3-carboxylate
SMILESCCC(C)c1cscc1C(=O)OC
InChIInChI=1S/C10H14O2S/c1-4-7(2)8-5-13-6-9(8)10(11)12-3/h5-7H,4H2,1-3H3
InChIKeyKWLPVKXSMBMZPA-UHFFFAOYSA-N
XLogP3.05
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.29
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 4-butan-2-ylthiophene-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

dimethyl thiophene-3,4-dicarboxylate
CID 58401193
2-(4-methoxycarbonylthiophen-3-yl)acetic acid
CID 138046216
tert-butyl N-(4-butan-2-ylthiophen-3-yl)carbamate
CID 114749404
ethane;methyl 4-aminothiophene-3-carboxylate
CID 143551713
methyl 4-butan-2-yl-3-methylbenzoate
CID 164538422
methyl 4-butan-2-yl-2-methoxybenzoate
CID 123894176
methyl 4-(1-methoxypropan-2-ylcarbamoylamino)thiophene-3-carboxylate
CID 75398054
diethyl 2-[[(4-methoxycarbonylthiophen-3-yl)amino]methylidene]propanedioate
CID 126455488
dimethyl 2-[[2-(2-butan-2-ylanilino)-2-oxoacetyl]amino]benzene-1,4-dicarboxylate
CID 108524500
methyl 2-[[(Z)-3-(2-butan-2-ylanilino)-2-cyanoprop-2-enoyl]amino]benzoate
CID 108851686
methyl 4-(4-chlorophenyl)sulfanylthiophene-3-carboxylate
CID 2778937
methyl 2-[[3-(butan-2-ylamino)-3-oxopropanoyl]amino]benzoate
CID 108941876

Frequently Asked Questions

What is the IUPAC name of methyl 4-butan-2-ylthiophene-3-carboxylate?
The IUPAC name of methyl 4-butan-2-ylthiophene-3-carboxylate (CID 114748244) is methyl 4-butan-2-ylthiophene-3-carboxylate.
What is the SMILES notation for methyl 4-butan-2-ylthiophene-3-carboxylate?
The canonical SMILES for methyl 4-butan-2-ylthiophene-3-carboxylate is CCC(C)c1cscc1C(=O)OC.
What is the InChIKey of methyl 4-butan-2-ylthiophene-3-carboxylate?
The InChIKey is KWLPVKXSMBMZPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O2S/c1-4-7(2)8-5-13-6-9(8)10(11)12-3/h5-7H,4H2,1-3H3.
What are the key properties of methyl 4-butan-2-ylthiophene-3-carboxylate?
methyl 4-butan-2-ylthiophene-3-carboxylate has a molecular weight of 198.29 g/mol, XLogP of 3.05, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-butan-2-ylthiophene-3-carboxylate is sourced from PubChem (CID 114748244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).