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

C19H25BrN4O4S — CID 19570146

IUPACpropyl 2-[3-(4-bromo-5-methylpyrazol-1-yl)propanoylamino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
SMILESCCCOC(=O)c1c(NC(=O)CCn2ncc(Br)c2C)sc(C(=O)N(C)C)c1C
InChIInChI=1S/C19H25BrN4O4S/c1-6-9-28-19(27)15-11(2)16(18(26)23(4)5)29-17(15)22-14(25)7-8-24-12(3)13(20)10-21-24/h10H,6-9H2,1-5H3,(H,22,25)
InChIKeyGDYIIKLIOBUOFO-UHFFFAOYSA-N
MW485.40 g/mol
LogP3.62
Rot. Bonds8

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

propyl 2-[3-(4-bromo-5-methylpyrazol-1-yl)propanoylamino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate (PubChem CID 19570146) has the molecular formula C19H25BrN4O4S and a molecular weight of 485.40 g/mol. Its IUPAC name is propyl 2-[3-(4-bromo-5-methylpyrazol-1-yl)propanoylamino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate.

Molecular Properties

Compound Namepropyl 2-[3-(4-bromo-5-methylpyrazol-1-yl)propanoylamino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
PubChem CID19570146
Molecular FormulaC19H25BrN4O4S
Molecular Weight485.40 g/mol
Exact Mass484.08
IUPAC Namepropyl 2-[3-(4-bromo-5-methylpyrazol-1-yl)propanoylamino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
SMILESCCCOC(=O)c1c(NC(=O)CCn2ncc(Br)c2C)sc(C(=O)N(C)C)c1C
InChIInChI=1S/C19H25BrN4O4S/c1-6-9-28-19(27)15-11(2)16(18(26)23(4)5)29-17(15)22-14(25)7-8-24-12(3)13(20)10-21-24/h10H,6-9H2,1-5H3,(H,22,25)
InChIKeyGDYIIKLIOBUOFO-UHFFFAOYSA-N
XLogP3.62
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.40
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

propyl 2-[3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 19550188
2-O-ethyl 4-O-propyl 5-[3-(4-chloro-5-methylpyrazol-1-yl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 19552318
propyl 5-(dimethylcarbamoyl)-4-methyl-2-[[2-(5-methyl-4-nitropyrazol-1-yl)acetyl]amino]thiophene-3-carboxylate
CID 19522449
ethyl 5-(dimethylcarbamoyl)-2-[[4-[[5-(dimethylcarbamoyl)-3-ethoxycarbonyl-4-methylthiophen-2-yl]amino]-4-oxobutanoyl]amino]-4-methylthiophene-3-carboxylate
CID 5143266
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-[2-(4-bromopyrazol-1-yl)propanoylamino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 19537525
propyl 2-[[2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]acetyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 19519987
ethyl 2-(3-chloropropanoylamino)-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 3354966
1-[3-[(5-carbamoyl-4-methyl-3-propoxycarbonylthiophen-2-yl)amino]-3-oxopropyl]pyrazole-4-carboxylic acid
CID 19482948
2-O-methyl 4-O-propyl 5-[3-(4-bromo-3-methylpyrazol-1-yl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 19561991
ethyl 5-(dimethylcarbamoyl)-2-(heptanoylamino)-4-methylthiophene-3-carboxylate
CID 5191754
2-O-ethyl 4-O-propyl 5-[(4-bromo-1-ethylpyrazole-5-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 19476641

Frequently Asked Questions

What is the IUPAC name of propyl 2-[3-(4-bromo-5-methylpyrazol-1-yl)propanoylamino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate?
The IUPAC name of propyl 2-[3-(4-bromo-5-methylpyrazol-1-yl)propanoylamino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate (CID 19570146) is propyl 2-[3-(4-bromo-5-methylpyrazol-1-yl)propanoylamino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate.
What is the SMILES notation for propyl 2-[3-(4-bromo-5-methylpyrazol-1-yl)propanoylamino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate?
The canonical SMILES for propyl 2-[3-(4-bromo-5-methylpyrazol-1-yl)propanoylamino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate is CCCOC(=O)c1c(NC(=O)CCn2ncc(Br)c2C)sc(C(=O)N(C)C)c1C.
What is the InChIKey of propyl 2-[3-(4-bromo-5-methylpyrazol-1-yl)propanoylamino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate?
The InChIKey is GDYIIKLIOBUOFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25BrN4O4S/c1-6-9-28-19(27)15-11(2)16(18(26)23(4)5)29-17(15)22-14(25)7-8-24-12(3)13(20)10-21-24/h10H,6-9H2,1-5H3,(H,22,25).
What are the key properties of propyl 2-[3-(4-bromo-5-methylpyrazol-1-yl)propanoylamino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate?
propyl 2-[3-(4-bromo-5-methylpyrazol-1-yl)propanoylamino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate has a molecular weight of 485.40 g/mol, XLogP of 3.62, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-[3-(4-bromo-5-methylpyrazol-1-yl)propanoylamino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 19570146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).