propyl 5-carbamoyl-2-[[2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetyl]amino]-4-methylthiophene-3-carboxylate

C17H21ClN4O4S — CID 19525159

IUPACpropyl 5-carbamoyl-2-[[2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetyl]amino]-4-methylthiophene-3-carboxylate
SMILESCCCOC(=O)c1c(NC(=O)Cn2nc(C)c(Cl)c2C)sc(C(N)=O)c1C
InChIInChI=1S/C17H21ClN4O4S/c1-5-6-26-17(25)12-8(2)14(15(19)24)27-16(12)20-11(23)7-22-10(4)13(18)9(3)21-22/h5-7H2,1-4H3,(H2,19,24)(H,20,23)
InChIKeyLXDOCCLTDFDLLM-UHFFFAOYSA-N
MW412.90 g/mol
LogP2.83
Rot. Bonds7

About propyl 5-carbamoyl-2-[[2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetyl]amino]-4-methylthiophene-3-carboxylate

propyl 5-carbamoyl-2-[[2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetyl]amino]-4-methylthiophene-3-carboxylate (PubChem CID 19525159) has the molecular formula C17H21ClN4O4S and a molecular weight of 412.90 g/mol. Its IUPAC name is propyl 5-carbamoyl-2-[[2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetyl]amino]-4-methylthiophene-3-carboxylate.

Molecular Properties

Compound Namepropyl 5-carbamoyl-2-[[2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetyl]amino]-4-methylthiophene-3-carboxylate
PubChem CID19525159
Molecular FormulaC17H21ClN4O4S
Molecular Weight412.90 g/mol
Exact Mass412.10
IUPAC Namepropyl 5-carbamoyl-2-[[2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetyl]amino]-4-methylthiophene-3-carboxylate
SMILESCCCOC(=O)c1c(NC(=O)Cn2nc(C)c(Cl)c2C)sc(C(N)=O)c1C
InChIInChI=1S/C17H21ClN4O4S/c1-5-6-26-17(25)12-8(2)14(15(19)24)27-16(12)20-11(23)7-22-10(4)13(18)9(3)21-22/h5-7H2,1-4H3,(H2,19,24)(H,20,23)
InChIKeyLXDOCCLTDFDLLM-UHFFFAOYSA-N
XLogP2.83
TPSA116.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.90
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze propyl 5-carbamoyl-2-[[2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetyl]amino]-4-methylthiophene-3-carboxylate with MolForge

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Related Compounds

2-O-methyl 4-O-propyl 5-[[2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 19529319
propyl 5-carbamoyl-2-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)butanoylamino]-4-methylthiophene-3-carboxylate
CID 19549463
propyl 5-carbamoyl-2-[[5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]furan-2-carbonyl]amino]-4-methylthiophene-3-carboxylate
CID 19448375
2-O-ethyl 4-O-propyl 5-[[3-(4-chloro-3,5-dimethylpyrazol-1-yl)-2-methylpropanoyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 19568520
propyl 2-[[1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]pyrazole-3-carbonyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate
CID 19264216
propyl 5-carbamoyl-2-[(1,5-dimethylpyrazole-3-carbonyl)amino]-4-methylthiophene-3-carboxylate
CID 19279603
propyl 2-[[2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate
CID 19519693
ethyl 5-acetyl-2-[[2-(4-iodo-3,5-dimethylpyrazol-1-yl)acetyl]amino]-4-methylthiophene-3-carboxylate
CID 5299762
2-O-ethyl 4-O-methyl 5-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 19543674
ethyl 2-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoylamino]-5-carbamoyl-4-methylthiophene-3-carboxylate
CID 19559910
2-O-ethyl 4-O-propyl 5-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 19559905
propyl 5-carbamoyl-2-[[2-(3-methoxy-4-nitropyrazol-1-yl)acetyl]amino]-4-methylthiophene-3-carboxylate
CID 19516215

Frequently Asked Questions

What is the IUPAC name of propyl 5-carbamoyl-2-[[2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetyl]amino]-4-methylthiophene-3-carboxylate?
The IUPAC name of propyl 5-carbamoyl-2-[[2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetyl]amino]-4-methylthiophene-3-carboxylate (CID 19525159) is propyl 5-carbamoyl-2-[[2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetyl]amino]-4-methylthiophene-3-carboxylate.
What is the SMILES notation for propyl 5-carbamoyl-2-[[2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetyl]amino]-4-methylthiophene-3-carboxylate?
The canonical SMILES for propyl 5-carbamoyl-2-[[2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetyl]amino]-4-methylthiophene-3-carboxylate is CCCOC(=O)c1c(NC(=O)Cn2nc(C)c(Cl)c2C)sc(C(N)=O)c1C.
What is the InChIKey of propyl 5-carbamoyl-2-[[2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetyl]amino]-4-methylthiophene-3-carboxylate?
The InChIKey is LXDOCCLTDFDLLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN4O4S/c1-5-6-26-17(25)12-8(2)14(15(19)24)27-16(12)20-11(23)7-22-10(4)13(18)9(3)21-22/h5-7H2,1-4H3,(H2,19,24)(H,20,23).
What are the key properties of propyl 5-carbamoyl-2-[[2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetyl]amino]-4-methylthiophene-3-carboxylate?
propyl 5-carbamoyl-2-[[2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetyl]amino]-4-methylthiophene-3-carboxylate has a molecular weight of 412.90 g/mol, XLogP of 2.83, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 5-carbamoyl-2-[[2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetyl]amino]-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 19525159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).