dimethyl 5-[2-(4-chloro-3-methylpyrazol-1-yl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate

C16H18ClN3O5S — CID 19533937

IUPACdimethyl 5-[2-(4-chloro-3-methylpyrazol-1-yl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate
SMILESCOC(=O)c1sc(NC(=O)C(C)n2cc(Cl)c(C)n2)c(C(=O)OC)c1C
InChIInChI=1S/C16H18ClN3O5S/c1-7-11(15(22)24-4)14(26-12(7)16(23)25-5)18-13(21)9(3)20-6-10(17)8(2)19-20/h6,9H,1-5H3,(H,18,21)
InChIKeyAOTSNTQSAOWYHO-UHFFFAOYSA-N
MW399.86 g/mol
LogP2.99
Rot. Bonds5

About dimethyl 5-[2-(4-chloro-3-methylpyrazol-1-yl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate

dimethyl 5-[2-(4-chloro-3-methylpyrazol-1-yl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate (PubChem CID 19533937) has the molecular formula C16H18ClN3O5S and a molecular weight of 399.86 g/mol. Its IUPAC name is dimethyl 5-[2-(4-chloro-3-methylpyrazol-1-yl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[2-(4-chloro-3-methylpyrazol-1-yl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate
PubChem CID19533937
Molecular FormulaC16H18ClN3O5S
Molecular Weight399.86 g/mol
Exact Mass399.07
IUPAC Namedimethyl 5-[2-(4-chloro-3-methylpyrazol-1-yl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate
SMILESCOC(=O)c1sc(NC(=O)C(C)n2cc(Cl)c(C)n2)c(C(=O)OC)c1C
InChIInChI=1S/C16H18ClN3O5S/c1-7-11(15(22)24-4)14(26-12(7)16(23)25-5)18-13(21)9(3)20-6-10(17)8(2)19-20/h6,9H,1-5H3,(H,18,21)
InChIKeyAOTSNTQSAOWYHO-UHFFFAOYSA-N
XLogP2.99
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.86
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-O-methyl 4-O-propyl 5-[2-(4-chloro-3-methylpyrazol-1-yl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 19533945
diethyl 5-[2-(4-bromo-3-methylpyrazol-1-yl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 19533334
dimethyl 3-methyl-5-[2-(4-methylpyrazol-1-yl)propanoylamino]thiophene-2,4-dicarboxylate
CID 19534359
dimethyl 5-[3-(4-chloro-3-methylpyrazol-1-yl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 19543979
propan-2-yl 2-[2-(4-bromo-3-methylpyrazol-1-yl)propanoylamino]-5-carbamoyl-4-methylthiophene-3-carboxylate
CID 19533365
methyl 5-carbamoyl-2-[2-(3-methoxy-4-nitropyrazol-1-yl)propanoylamino]-4-methylthiophene-3-carboxylate
CID 19528202
dimethyl 5-[2-(2,4-dichlorophenoxy)propanoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 3625015
2-O-methyl 4-O-propyl 5-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 19531851
(2R)-2-(4-chloro-3-methylpyrazol-1-yl)-N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]propanamide
CID 51390617
dimethyl 5-[[2-(4-bromopyrazol-1-yl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 19524547
2-O-methyl 4-O-propyl 5-[2-(4-bromo-5-methylpyrazol-1-yl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 19535405
propyl 5-carbamoyl-2-[2-(3-methoxy-4-nitropyrazol-1-yl)propanoylamino]-4-methylthiophene-3-carboxylate
CID 19528182

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[2-(4-chloro-3-methylpyrazol-1-yl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate?
The IUPAC name of dimethyl 5-[2-(4-chloro-3-methylpyrazol-1-yl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate (CID 19533937) is dimethyl 5-[2-(4-chloro-3-methylpyrazol-1-yl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate.
What is the SMILES notation for dimethyl 5-[2-(4-chloro-3-methylpyrazol-1-yl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate?
The canonical SMILES for dimethyl 5-[2-(4-chloro-3-methylpyrazol-1-yl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate is COC(=O)c1sc(NC(=O)C(C)n2cc(Cl)c(C)n2)c(C(=O)OC)c1C.
What is the InChIKey of dimethyl 5-[2-(4-chloro-3-methylpyrazol-1-yl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate?
The InChIKey is AOTSNTQSAOWYHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3O5S/c1-7-11(15(22)24-4)14(26-12(7)16(23)25-5)18-13(21)9(3)20-6-10(17)8(2)19-20/h6,9H,1-5H3,(H,18,21).
What are the key properties of dimethyl 5-[2-(4-chloro-3-methylpyrazol-1-yl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate?
dimethyl 5-[2-(4-chloro-3-methylpyrazol-1-yl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate has a molecular weight of 399.86 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[2-(4-chloro-3-methylpyrazol-1-yl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate is sourced from PubChem (CID 19533937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).