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

C19H24ClN3O5S — CID 19552318

IUPAC2-O-ethyl 4-O-propyl 5-[3-(4-chloro-5-methylpyrazol-1-yl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate
SMILESCCCOC(=O)c1c(NC(=O)CCn2ncc(Cl)c2C)sc(C(=O)OCC)c1C
InChIInChI=1S/C19H24ClN3O5S/c1-5-9-28-18(25)15-11(3)16(19(26)27-6-2)29-17(15)22-14(24)7-8-23-12(4)13(20)10-21-23/h10H,5-9H2,1-4H3,(H,22,24)
InChIKeyASHODKFKXQQDAS-UHFFFAOYSA-N
MW441.94 g/mol
LogP3.99
Rot. Bonds9

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

2-O-ethyl 4-O-propyl 5-[3-(4-chloro-5-methylpyrazol-1-yl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate (PubChem CID 19552318) has the molecular formula C19H24ClN3O5S and a molecular weight of 441.94 g/mol. Its IUPAC name is 2-O-ethyl 4-O-propyl 5-[3-(4-chloro-5-methylpyrazol-1-yl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate.

Molecular Properties

Compound Name2-O-ethyl 4-O-propyl 5-[3-(4-chloro-5-methylpyrazol-1-yl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate
PubChem CID19552318
Molecular FormulaC19H24ClN3O5S
Molecular Weight441.94 g/mol
Exact Mass441.11
IUPAC Name2-O-ethyl 4-O-propyl 5-[3-(4-chloro-5-methylpyrazol-1-yl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate
SMILESCCCOC(=O)c1c(NC(=O)CCn2ncc(Cl)c2C)sc(C(=O)OCC)c1C
InChIInChI=1S/C19H24ClN3O5S/c1-5-9-28-18(25)15-11(3)16(19(26)27-6-2)29-17(15)22-14(24)7-8-23-12(4)13(20)10-21-23/h10H,5-9H2,1-4H3,(H,22,24)
InChIKeyASHODKFKXQQDAS-UHFFFAOYSA-N
XLogP3.99
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.94
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

dimethyl 5-[3-(4-chloro-5-methylpyrazol-1-yl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 19552311
2-O-ethyl 4-O-propyl 5-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 19559905
propyl 2-[3-(4-bromo-5-methylpyrazol-1-yl)propanoylamino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 19570146
diethyl 5-[[2-(4,5-dichloro-6-oxopyridazin-1-yl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 4006699
2-O-ethyl 4-O-methyl 5-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 19543674
diethyl 5-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 19559878
2-O-ethyl 4-O-propyl 5-[(4-bromo-1-ethylpyrazole-5-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 19476641
2-O-methyl 4-O-propyl 5-[3-(4-bromo-3-methylpyrazol-1-yl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 19561991
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-[3-[(5-carbamoyl-3-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-3-oxopropyl]pyrazole-3-carboxylic acid
CID 19492113
1-[3-[(5-carbamoyl-4-methyl-3-propoxycarbonylthiophen-2-yl)amino]-3-oxopropyl]pyrazole-4-carboxylic acid
CID 19482948

Frequently Asked Questions

What is the IUPAC name of 2-O-ethyl 4-O-propyl 5-[3-(4-chloro-5-methylpyrazol-1-yl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate?
The IUPAC name of 2-O-ethyl 4-O-propyl 5-[3-(4-chloro-5-methylpyrazol-1-yl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate (CID 19552318) is 2-O-ethyl 4-O-propyl 5-[3-(4-chloro-5-methylpyrazol-1-yl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate.
What is the SMILES notation for 2-O-ethyl 4-O-propyl 5-[3-(4-chloro-5-methylpyrazol-1-yl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate?
The canonical SMILES for 2-O-ethyl 4-O-propyl 5-[3-(4-chloro-5-methylpyrazol-1-yl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate is CCCOC(=O)c1c(NC(=O)CCn2ncc(Cl)c2C)sc(C(=O)OCC)c1C.
What is the InChIKey of 2-O-ethyl 4-O-propyl 5-[3-(4-chloro-5-methylpyrazol-1-yl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate?
The InChIKey is ASHODKFKXQQDAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClN3O5S/c1-5-9-28-18(25)15-11(3)16(19(26)27-6-2)29-17(15)22-14(24)7-8-23-12(4)13(20)10-21-23/h10H,5-9H2,1-4H3,(H,22,24).
What are the key properties of 2-O-ethyl 4-O-propyl 5-[3-(4-chloro-5-methylpyrazol-1-yl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate?
2-O-ethyl 4-O-propyl 5-[3-(4-chloro-5-methylpyrazol-1-yl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate has a molecular weight of 441.94 g/mol, XLogP of 3.99, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-ethyl 4-O-propyl 5-[3-(4-chloro-5-methylpyrazol-1-yl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate is sourced from PubChem (CID 19552318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).