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

C19H25ClN4O4S — CID 19549463

IUPACpropyl 5-carbamoyl-2-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)butanoylamino]-4-methylthiophene-3-carboxylate
SMILESCCCOC(=O)c1c(NC(=O)C(CC)n2nc(C)c(Cl)c2C)sc(C(N)=O)c1C
InChIInChI=1S/C19H25ClN4O4S/c1-6-8-28-19(27)13-9(3)15(16(21)25)29-18(13)22-17(26)12(7-2)24-11(5)14(20)10(4)23-24/h12H,6-8H2,1-5H3,(H2,21,25)(H,22,26)
InChIKeyVVLPPMMHUJZKAE-UHFFFAOYSA-N
MW440.95 g/mol
LogP3.78
Rot. Bonds8

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

propyl 5-carbamoyl-2-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)butanoylamino]-4-methylthiophene-3-carboxylate (PubChem CID 19549463) has the molecular formula C19H25ClN4O4S and a molecular weight of 440.95 g/mol. Its IUPAC name is propyl 5-carbamoyl-2-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)butanoylamino]-4-methylthiophene-3-carboxylate.

Molecular Properties

Compound Namepropyl 5-carbamoyl-2-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)butanoylamino]-4-methylthiophene-3-carboxylate
PubChem CID19549463
Molecular FormulaC19H25ClN4O4S
Molecular Weight440.95 g/mol
Exact Mass440.13
IUPAC Namepropyl 5-carbamoyl-2-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)butanoylamino]-4-methylthiophene-3-carboxylate
SMILESCCCOC(=O)c1c(NC(=O)C(CC)n2nc(C)c(Cl)c2C)sc(C(N)=O)c1C
InChIInChI=1S/C19H25ClN4O4S/c1-6-8-28-19(27)13-9(3)15(16(21)25)29-18(13)22-17(26)12(7-2)24-11(5)14(20)10(4)23-24/h12H,6-8H2,1-5H3,(H2,21,25)(H,22,26)
InChIKeyVVLPPMMHUJZKAE-UHFFFAOYSA-N
XLogP3.78
TPSA116.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.95
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

propyl 5-carbamoyl-2-[[2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetyl]amino]-4-methylthiophene-3-carboxylate
CID 19525159
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 5-carbamoyl-2-[(1,5-dimethylpyrazole-3-carbonyl)amino]-4-methylthiophene-3-carboxylate
CID 19279603
propyl 5-carbamoyl-2-[[5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]furan-2-carbonyl]amino]-4-methylthiophene-3-carboxylate
CID 19448375
2-[1-[(5-carbamoyl-4-methyl-3-propoxycarbonylthiophen-2-yl)amino]-1-oxopropan-2-yl]pyrazole-3-carboxylic acid
CID 19487978
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
propyl 2-[[1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]pyrazole-3-carbonyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate
CID 19264216
2-O-methyl 4-O-propyl 5-[2-(4-chloro-3-methylpyrazol-1-yl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 19533945
propyl 2-[[3-(4-bromopyrazol-1-yl)-2-methylpropanoyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate
CID 19564622
propyl 5-carbamoyl-2-[2-(3-methoxy-4-nitropyrazol-1-yl)propanoylamino]-4-methylthiophene-3-carboxylate
CID 19528182
2-O-ethyl 4-O-propyl 5-[(1-ethyl-3,5-dimethylpyrazole-4-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 19472053
2-O-methyl 4-O-propyl 5-[2-(4-bromo-5-methylpyrazol-1-yl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 19535405

Frequently Asked Questions

What is the IUPAC name of propyl 5-carbamoyl-2-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)butanoylamino]-4-methylthiophene-3-carboxylate?
The IUPAC name of propyl 5-carbamoyl-2-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)butanoylamino]-4-methylthiophene-3-carboxylate (CID 19549463) is propyl 5-carbamoyl-2-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)butanoylamino]-4-methylthiophene-3-carboxylate.
What is the SMILES notation for propyl 5-carbamoyl-2-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)butanoylamino]-4-methylthiophene-3-carboxylate?
The canonical SMILES for propyl 5-carbamoyl-2-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)butanoylamino]-4-methylthiophene-3-carboxylate is CCCOC(=O)c1c(NC(=O)C(CC)n2nc(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)butanoylamino]-4-methylthiophene-3-carboxylate?
The InChIKey is VVLPPMMHUJZKAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25ClN4O4S/c1-6-8-28-19(27)13-9(3)15(16(21)25)29-18(13)22-17(26)12(7-2)24-11(5)14(20)10(4)23-24/h12H,6-8H2,1-5H3,(H2,21,25)(H,22,26).
What are the key properties of propyl 5-carbamoyl-2-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)butanoylamino]-4-methylthiophene-3-carboxylate?
propyl 5-carbamoyl-2-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)butanoylamino]-4-methylthiophene-3-carboxylate has a molecular weight of 440.95 g/mol, XLogP of 3.78, 8 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)butanoylamino]-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 19549463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).