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

C16H18ClN3O5S — CID 19552311

IUPACdimethyl 5-[3-(4-chloro-5-methylpyrazol-1-yl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate
SMILESCOC(=O)c1sc(NC(=O)CCn2ncc(Cl)c2C)c(C(=O)OC)c1C
InChIInChI=1S/C16H18ClN3O5S/c1-8-12(15(22)24-3)14(26-13(8)16(23)25-4)19-11(21)5-6-20-9(2)10(17)7-18-20/h7H,5-6H2,1-4H3,(H,19,21)
InChIKeyBXKOWIINEDJHON-UHFFFAOYSA-N
MW399.86 g/mol
LogP2.82
Rot. Bonds6

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

dimethyl 5-[3-(4-chloro-5-methylpyrazol-1-yl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate (PubChem CID 19552311) has the molecular formula C16H18ClN3O5S and a molecular weight of 399.86 g/mol. Its IUPAC name is dimethyl 5-[3-(4-chloro-5-methylpyrazol-1-yl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[3-(4-chloro-5-methylpyrazol-1-yl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate
PubChem CID19552311
Molecular FormulaC16H18ClN3O5S
Molecular Weight399.86 g/mol
Exact Mass399.07
IUPAC Namedimethyl 5-[3-(4-chloro-5-methylpyrazol-1-yl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate
SMILESCOC(=O)c1sc(NC(=O)CCn2ncc(Cl)c2C)c(C(=O)OC)c1C
InChIInChI=1S/C16H18ClN3O5S/c1-8-12(15(22)24-3)14(26-13(8)16(23)25-4)19-11(21)5-6-20-9(2)10(17)7-18-20/h7H,5-6H2,1-4H3,(H,19,21)
InChIKeyBXKOWIINEDJHON-UHFFFAOYSA-N
XLogP2.82
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.86
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-O-ethyl 4-O-propyl 5-[3-(4-chloro-5-methylpyrazol-1-yl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 19552318
dimethyl 5-[3-(4-chloro-3-methylpyrazol-1-yl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 19543979
dimethyl 5-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 19559898
2-O-ethyl 4-O-methyl 5-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 19543674
2-O-ethyl 4-O-methyl 5-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 19559895
2-O-ethyl 4-O-methyl 3-methyl-5-[3-(4-methylpyrazol-1-yl)propanoylamino]thiophene-2,4-dicarboxylate
CID 19559592
2-O-ethyl 4-O-methyl 5-[[2-(4-bromo-5-methylpyrazol-1-yl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 19517733
dimethyl 5-[[2-(4-bromopyrazol-1-yl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 19524547
propyl 2-[3-(4-bromo-5-methylpyrazol-1-yl)propanoylamino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 19570146
dimethyl 5-[[2-[(1,5-dimethylpyrazol-4-yl)methyl-methylamino]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 22196393
diethyl 5-[[2-(4,5-dichloro-6-oxopyridazin-1-yl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 4006699
dimethyl 5-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 19563840

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[3-(4-chloro-5-methylpyrazol-1-yl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate?
The IUPAC name of dimethyl 5-[3-(4-chloro-5-methylpyrazol-1-yl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate (CID 19552311) is dimethyl 5-[3-(4-chloro-5-methylpyrazol-1-yl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate.
What is the SMILES notation for dimethyl 5-[3-(4-chloro-5-methylpyrazol-1-yl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate?
The canonical SMILES for dimethyl 5-[3-(4-chloro-5-methylpyrazol-1-yl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate is COC(=O)c1sc(NC(=O)CCn2ncc(Cl)c2C)c(C(=O)OC)c1C.
What is the InChIKey of dimethyl 5-[3-(4-chloro-5-methylpyrazol-1-yl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate?
The InChIKey is BXKOWIINEDJHON-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3O5S/c1-8-12(15(22)24-3)14(26-13(8)16(23)25-4)19-11(21)5-6-20-9(2)10(17)7-18-20/h7H,5-6H2,1-4H3,(H,19,21).
What are the key properties of dimethyl 5-[3-(4-chloro-5-methylpyrazol-1-yl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate?
dimethyl 5-[3-(4-chloro-5-methylpyrazol-1-yl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate has a molecular weight of 399.86 g/mol, XLogP of 2.82, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[3-(4-chloro-5-methylpyrazol-1-yl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate is sourced from PubChem (CID 19552311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).