propyl 5-carbamoyl-2-[(3,5-dimethyl-1-phenylpyrazole-4-carbonyl)amino]-4-methylthiophene-3-carboxylate

C22H24N4O4S — CID 19472343

IUPACpropyl 5-carbamoyl-2-[(3,5-dimethyl-1-phenylpyrazole-4-carbonyl)amino]-4-methylthiophene-3-carboxylate
SMILESCCCOC(=O)c1c(NC(=O)c2c(C)nn(-c3ccccc3)c2C)sc(C(N)=O)c1C
InChIInChI=1S/C22H24N4O4S/c1-5-11-30-22(29)16-12(2)18(19(23)27)31-21(16)24-20(28)17-13(3)25-26(14(17)4)15-9-7-6-8-10-15/h6-10H,5,11H2,1-4H3,(H2,23,27)(H,24,28)
InChIKeyZOCCYSBTORVSOF-UHFFFAOYSA-N
MW440.53 g/mol
LogP3.78
Rot. Bonds7

About propyl 5-carbamoyl-2-[(3,5-dimethyl-1-phenylpyrazole-4-carbonyl)amino]-4-methylthiophene-3-carboxylate

propyl 5-carbamoyl-2-[(3,5-dimethyl-1-phenylpyrazole-4-carbonyl)amino]-4-methylthiophene-3-carboxylate (PubChem CID 19472343) has the molecular formula C22H24N4O4S and a molecular weight of 440.53 g/mol. Its IUPAC name is propyl 5-carbamoyl-2-[(3,5-dimethyl-1-phenylpyrazole-4-carbonyl)amino]-4-methylthiophene-3-carboxylate.

Molecular Properties

Compound Namepropyl 5-carbamoyl-2-[(3,5-dimethyl-1-phenylpyrazole-4-carbonyl)amino]-4-methylthiophene-3-carboxylate
PubChem CID19472343
Molecular FormulaC22H24N4O4S
Molecular Weight440.53 g/mol
Exact Mass440.15
IUPAC Namepropyl 5-carbamoyl-2-[(3,5-dimethyl-1-phenylpyrazole-4-carbonyl)amino]-4-methylthiophene-3-carboxylate
SMILESCCCOC(=O)c1c(NC(=O)c2c(C)nn(-c3ccccc3)c2C)sc(C(N)=O)c1C
InChIInChI=1S/C22H24N4O4S/c1-5-11-30-22(29)16-12(2)18(19(23)27)31-21(16)24-20(28)17-13(3)25-26(14(17)4)15-9-7-6-8-10-15/h6-10H,5,11H2,1-4H3,(H2,23,27)(H,24,28)
InChIKeyZOCCYSBTORVSOF-UHFFFAOYSA-N
XLogP3.78
TPSA116.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.53
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of propyl 5-carbamoyl-2-[(3,5-dimethyl-1-phenylpyrazole-4-carbonyl)amino]-4-methylthiophene-3-carboxylate?
The IUPAC name of propyl 5-carbamoyl-2-[(3,5-dimethyl-1-phenylpyrazole-4-carbonyl)amino]-4-methylthiophene-3-carboxylate (CID 19472343) is propyl 5-carbamoyl-2-[(3,5-dimethyl-1-phenylpyrazole-4-carbonyl)amino]-4-methylthiophene-3-carboxylate.
What is the SMILES notation for propyl 5-carbamoyl-2-[(3,5-dimethyl-1-phenylpyrazole-4-carbonyl)amino]-4-methylthiophene-3-carboxylate?
The canonical SMILES for propyl 5-carbamoyl-2-[(3,5-dimethyl-1-phenylpyrazole-4-carbonyl)amino]-4-methylthiophene-3-carboxylate is CCCOC(=O)c1c(NC(=O)c2c(C)nn(-c3ccccc3)c2C)sc(C(N)=O)c1C.
What is the InChIKey of propyl 5-carbamoyl-2-[(3,5-dimethyl-1-phenylpyrazole-4-carbonyl)amino]-4-methylthiophene-3-carboxylate?
The InChIKey is ZOCCYSBTORVSOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O4S/c1-5-11-30-22(29)16-12(2)18(19(23)27)31-21(16)24-20(28)17-13(3)25-26(14(17)4)15-9-7-6-8-10-15/h6-10H,5,11H2,1-4H3,(H2,23,27)(H,24,28).
What are the key properties of propyl 5-carbamoyl-2-[(3,5-dimethyl-1-phenylpyrazole-4-carbonyl)amino]-4-methylthiophene-3-carboxylate?
propyl 5-carbamoyl-2-[(3,5-dimethyl-1-phenylpyrazole-4-carbonyl)amino]-4-methylthiophene-3-carboxylate has a molecular weight of 440.53 g/mol, XLogP of 3.78, 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-[(3,5-dimethyl-1-phenylpyrazole-4-carbonyl)amino]-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 19472343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).