propan-2-yl 2-[2-(4-bromo-3-methylpyrazol-1-yl)propanoylamino]-5-carbamoyl-4-methylthiophene-3-carboxylate

C17H21BrN4O4S — CID 19533365

IUPACpropan-2-yl 2-[2-(4-bromo-3-methylpyrazol-1-yl)propanoylamino]-5-carbamoyl-4-methylthiophene-3-carboxylate
SMILESCc1nn(C(C)C(=O)Nc2sc(C(N)=O)c(C)c2C(=O)OC(C)C)cc1Br
InChIInChI=1S/C17H21BrN4O4S/c1-7(2)26-17(25)12-8(3)13(14(19)23)27-16(12)20-15(24)10(5)22-6-11(18)9(4)21-22/h6-7,10H,1-5H3,(H2,19,23)(H,20,24)
InChIKeyXALNPWRLNBDYLY-UHFFFAOYSA-N
MW457.35 g/mol
LogP3.19
Rot. Bonds6

About propan-2-yl 2-[2-(4-bromo-3-methylpyrazol-1-yl)propanoylamino]-5-carbamoyl-4-methylthiophene-3-carboxylate

propan-2-yl 2-[2-(4-bromo-3-methylpyrazol-1-yl)propanoylamino]-5-carbamoyl-4-methylthiophene-3-carboxylate (PubChem CID 19533365) has the molecular formula C17H21BrN4O4S and a molecular weight of 457.35 g/mol. Its IUPAC name is propan-2-yl 2-[2-(4-bromo-3-methylpyrazol-1-yl)propanoylamino]-5-carbamoyl-4-methylthiophene-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 2-[2-(4-bromo-3-methylpyrazol-1-yl)propanoylamino]-5-carbamoyl-4-methylthiophene-3-carboxylate
PubChem CID19533365
Molecular FormulaC17H21BrN4O4S
Molecular Weight457.35 g/mol
Exact Mass456.05
IUPAC Namepropan-2-yl 2-[2-(4-bromo-3-methylpyrazol-1-yl)propanoylamino]-5-carbamoyl-4-methylthiophene-3-carboxylate
SMILESCc1nn(C(C)C(=O)Nc2sc(C(N)=O)c(C)c2C(=O)OC(C)C)cc1Br
InChIInChI=1S/C17H21BrN4O4S/c1-7(2)26-17(25)12-8(3)13(14(19)23)27-16(12)20-15(24)10(5)22-6-11(18)9(4)21-22/h6-7,10H,1-5H3,(H2,19,23)(H,20,24)
InChIKeyXALNPWRLNBDYLY-UHFFFAOYSA-N
XLogP3.19
TPSA116.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.35
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

diethyl 5-[2-(4-bromo-3-methylpyrazol-1-yl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 19533334
propan-2-yl 5-carbamoyl-2-[(1,3-dimethylpyrazole-4-carbonyl)amino]-4-methylthiophene-3-carboxylate
CID 19474812
propan-2-yl 5-carbamoyl-2-[2-(4-chloro-5-methylpyrazol-1-yl)propanoylamino]-4-methylthiophene-3-carboxylate
CID 19533651
propan-2-yl 5-carbamoyl-4-methyl-2-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]thiophene-3-carboxylate
CID 19534675
methyl 5-carbamoyl-2-[2-(3-methoxy-4-nitropyrazol-1-yl)propanoylamino]-4-methylthiophene-3-carboxylate
CID 19528202
dimethyl 5-[2-(4-chloro-3-methylpyrazol-1-yl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 19533937
propan-2-yl 5-carbamoyl-4-methyl-2-[(1-methylpyrazole-4-carbonyl)amino]thiophene-3-carboxylate
CID 19474529
propan-2-yl 5-carbamoyl-2-[(3,5-dimethoxybenzoyl)amino]-4-methylthiophene-3-carboxylate
CID 1225232
propan-2-yl 2-benzamido-5-carbamoyl-4-methylthiophene-3-carboxylate
CID 841124
propan-2-yl 5-carbamoyl-2-[(2-chloroacetyl)amino]-4-methylthiophene-3-carboxylate
CID 17372687
2-O-methyl 4-O-propyl 5-[2-(4-chloro-3-methylpyrazol-1-yl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 19533945
propyl 5-carbamoyl-2-[2-(3-methoxy-4-nitropyrazol-1-yl)propanoylamino]-4-methylthiophene-3-carboxylate
CID 19528182

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[2-(4-bromo-3-methylpyrazol-1-yl)propanoylamino]-5-carbamoyl-4-methylthiophene-3-carboxylate?
The IUPAC name of propan-2-yl 2-[2-(4-bromo-3-methylpyrazol-1-yl)propanoylamino]-5-carbamoyl-4-methylthiophene-3-carboxylate (CID 19533365) is propan-2-yl 2-[2-(4-bromo-3-methylpyrazol-1-yl)propanoylamino]-5-carbamoyl-4-methylthiophene-3-carboxylate.
What is the SMILES notation for propan-2-yl 2-[2-(4-bromo-3-methylpyrazol-1-yl)propanoylamino]-5-carbamoyl-4-methylthiophene-3-carboxylate?
The canonical SMILES for propan-2-yl 2-[2-(4-bromo-3-methylpyrazol-1-yl)propanoylamino]-5-carbamoyl-4-methylthiophene-3-carboxylate is Cc1nn(C(C)C(=O)Nc2sc(C(N)=O)c(C)c2C(=O)OC(C)C)cc1Br.
What is the InChIKey of propan-2-yl 2-[2-(4-bromo-3-methylpyrazol-1-yl)propanoylamino]-5-carbamoyl-4-methylthiophene-3-carboxylate?
The InChIKey is XALNPWRLNBDYLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN4O4S/c1-7(2)26-17(25)12-8(3)13(14(19)23)27-16(12)20-15(24)10(5)22-6-11(18)9(4)21-22/h6-7,10H,1-5H3,(H2,19,23)(H,20,24).
What are the key properties of propan-2-yl 2-[2-(4-bromo-3-methylpyrazol-1-yl)propanoylamino]-5-carbamoyl-4-methylthiophene-3-carboxylate?
propan-2-yl 2-[2-(4-bromo-3-methylpyrazol-1-yl)propanoylamino]-5-carbamoyl-4-methylthiophene-3-carboxylate has a molecular weight of 457.35 g/mol, XLogP of 3.19, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[2-(4-bromo-3-methylpyrazol-1-yl)propanoylamino]-5-carbamoyl-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 19533365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).