2-O-methyl 4-O-propyl 5-[4-(4-chloro-5-methyl-3-nitropyrazol-1-yl)butanoylamino]-3-methylthiophene-2,4-dicarboxylate

C19H23ClN4O7S — CID 11839076

IUPAC2-O-methyl 4-O-propyl 5-[4-(4-chloro-5-methyl-3-nitropyrazol-1-yl)butanoylamino]-3-methylthiophene-2,4-dicarboxylate
SMILESCCCOC(=O)c1c(NC(=O)CCCn2nc([N+](=O)[O-])c(Cl)c2C)sc(C(=O)OC)c1C
InChIInChI=1S/C19H23ClN4O7S/c1-5-9-31-18(26)13-10(2)15(19(27)30-4)32-17(13)21-12(25)7-6-8-23-11(3)14(20)16(22-23)24(28)29/h5-9H2,1-4H3,(H,21,25)
InChIKeyPWWYNGRCOSORLW-UHFFFAOYSA-N
MW486.93 g/mol
LogP3.90
Rot. Bonds10

About 2-O-methyl 4-O-propyl 5-[4-(4-chloro-5-methyl-3-nitropyrazol-1-yl)butanoylamino]-3-methylthiophene-2,4-dicarboxylate

2-O-methyl 4-O-propyl 5-[4-(4-chloro-5-methyl-3-nitropyrazol-1-yl)butanoylamino]-3-methylthiophene-2,4-dicarboxylate (PubChem CID 11839076) has the molecular formula C19H23ClN4O7S and a molecular weight of 486.93 g/mol. Its IUPAC name is 2-O-methyl 4-O-propyl 5-[4-(4-chloro-5-methyl-3-nitropyrazol-1-yl)butanoylamino]-3-methylthiophene-2,4-dicarboxylate.

Molecular Properties

Compound Name2-O-methyl 4-O-propyl 5-[4-(4-chloro-5-methyl-3-nitropyrazol-1-yl)butanoylamino]-3-methylthiophene-2,4-dicarboxylate
PubChem CID11839076
Molecular FormulaC19H23ClN4O7S
Molecular Weight486.93 g/mol
Exact Mass486.10
IUPAC Name2-O-methyl 4-O-propyl 5-[4-(4-chloro-5-methyl-3-nitropyrazol-1-yl)butanoylamino]-3-methylthiophene-2,4-dicarboxylate
SMILESCCCOC(=O)c1c(NC(=O)CCCn2nc([N+](=O)[O-])c(Cl)c2C)sc(C(=O)OC)c1C
InChIInChI=1S/C19H23ClN4O7S/c1-5-9-31-18(26)13-10(2)15(19(27)30-4)32-17(13)21-12(25)7-6-8-23-11(3)14(20)16(22-23)24(28)29/h5-9H2,1-4H3,(H,21,25)
InChIKeyPWWYNGRCOSORLW-UHFFFAOYSA-N
XLogP3.90
TPSA142.66 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.93
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-O-methyl 4-O-propyl 5-[4-(4-chloro-5-methyl-3-nitropyrazol-1-yl)butanoylamino]-3-methylthiophene-2,4-dicarboxylate 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 3-methyl-5-{[4-(5-methyl-3-nitro-1H-pyrazol-1-yl)butanoyl]amino}-2,4-thiophenedicarboxylate
CID 2239634
2-methyl 4-propyl 3-methyl-5-{[4-(5-methyl-3-nitro-1H-pyrazol-1-yl)butanoyl]amino}thiophene-2,4-dicarboxylate
CID 12004780
diethyl 3-methyl-5-{[4-(5-methyl-3-nitro-1H-pyrazol-1-yl)butanoyl]amino}thiophene-2,4-dicarboxylate
CID 12004781
diethyl 5-{[4-(4-chloro-5-methyl-3-nitro-1H-pyrazol-1-yl)butanoyl]amino}-3-methylthiophene-2,4-dicarboxylate
CID 12004970
diisopropyl 5-({[4-chloro-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetyl}amino)-3-methyl-2,4-thiophenedicarboxylate
CID 56693530
Propan-2-yl 2-[[2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1220673
diethyl 5-{[(1-benzyl-3-nitro-1H-pyrazol-5-yl)carbonyl]amino}-3-methylthiophene-2,4-dicarboxylate
CID 4263974
ethyl 5-acetyl-2-{[4-(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)butanoyl]amino}-4-methylthiophene-3-carboxylate
CID 5294938
Diethyl 5-[[4-chloro-1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 19267872
2-O-ethyl 4-O-methyl 5-[[4-chloro-1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 19267889
2-O-ethyl 4-O-propan-2-yl 5-[[4-chloro-1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 19267890
Propyl 5-carbamoyl-2-[[4-chloro-1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]-4-methylthiophene-3-carboxylate
CID 19267898

Frequently Asked Questions

What is the IUPAC name of 2-O-methyl 4-O-propyl 5-[4-(4-chloro-5-methyl-3-nitropyrazol-1-yl)butanoylamino]-3-methylthiophene-2,4-dicarboxylate?
The IUPAC name of 2-O-methyl 4-O-propyl 5-[4-(4-chloro-5-methyl-3-nitropyrazol-1-yl)butanoylamino]-3-methylthiophene-2,4-dicarboxylate (CID 11839076) is 2-O-methyl 4-O-propyl 5-[4-(4-chloro-5-methyl-3-nitropyrazol-1-yl)butanoylamino]-3-methylthiophene-2,4-dicarboxylate.
What is the SMILES notation for 2-O-methyl 4-O-propyl 5-[4-(4-chloro-5-methyl-3-nitropyrazol-1-yl)butanoylamino]-3-methylthiophene-2,4-dicarboxylate?
The canonical SMILES for 2-O-methyl 4-O-propyl 5-[4-(4-chloro-5-methyl-3-nitropyrazol-1-yl)butanoylamino]-3-methylthiophene-2,4-dicarboxylate is CCCOC(=O)c1c(NC(=O)CCCn2nc([N+](=O)[O-])c(Cl)c2C)sc(C(=O)OC)c1C.
What is the InChIKey of 2-O-methyl 4-O-propyl 5-[4-(4-chloro-5-methyl-3-nitropyrazol-1-yl)butanoylamino]-3-methylthiophene-2,4-dicarboxylate?
The InChIKey is PWWYNGRCOSORLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN4O7S/c1-5-9-31-18(26)13-10(2)15(19(27)30-4)32-17(13)21-12(25)7-6-8-23-11(3)14(20)16(22-23)24(28)29/h5-9H2,1-4H3,(H,21,25).
What are the key properties of 2-O-methyl 4-O-propyl 5-[4-(4-chloro-5-methyl-3-nitropyrazol-1-yl)butanoylamino]-3-methylthiophene-2,4-dicarboxylate?
2-O-methyl 4-O-propyl 5-[4-(4-chloro-5-methyl-3-nitropyrazol-1-yl)butanoylamino]-3-methylthiophene-2,4-dicarboxylate has a molecular weight of 486.93 g/mol, XLogP of 3.90, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-methyl 4-O-propyl 5-[4-(4-chloro-5-methyl-3-nitropyrazol-1-yl)butanoylamino]-3-methylthiophene-2,4-dicarboxylate is sourced from PubChem (CID 11839076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).