[2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 5-propan-2-yl-1H-pyrazole-4-carboxylate

C17H21N3O4S — CID 55665543

IUPAC[2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 5-propan-2-yl-1H-pyrazole-4-carboxylate
SMILESCC(=O)NCCc1ccc(C(=O)COC(=O)c2cn[nH]c2C(C)C)s1
InChIInChI=1S/C17H21N3O4S/c1-10(2)16-13(8-19-20-16)17(23)24-9-14(22)15-5-4-12(25-15)6-7-18-11(3)21/h4-5,8,10H,6-7,9H2,1-3H3,(H,18,21)(H,19,20)
InChIKeyIGQSPHLHADJFBD-UHFFFAOYSA-N
MW363.44 g/mol
LogP2.31
Rot. Bonds8

About [2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 5-propan-2-yl-1H-pyrazole-4-carboxylate

[2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 5-propan-2-yl-1H-pyrazole-4-carboxylate (PubChem CID 55665543) has the molecular formula C17H21N3O4S and a molecular weight of 363.44 g/mol. Its IUPAC name is [2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 5-propan-2-yl-1H-pyrazole-4-carboxylate.

Molecular Properties

Compound Name[2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 5-propan-2-yl-1H-pyrazole-4-carboxylate
PubChem CID55665543
Molecular FormulaC17H21N3O4S
Molecular Weight363.44 g/mol
Exact Mass363.13
IUPAC Name[2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 5-propan-2-yl-1H-pyrazole-4-carboxylate
SMILESCC(=O)NCCc1ccc(C(=O)COC(=O)c2cn[nH]c2C(C)C)s1
InChIInChI=1S/C17H21N3O4S/c1-10(2)16-13(8-19-20-16)17(23)24-9-14(22)15-5-4-12(25-15)6-7-18-11(3)21/h4-5,8,10H,6-7,9H2,1-3H3,(H,18,21)(H,19,20)
InChIKeyIGQSPHLHADJFBD-UHFFFAOYSA-N
XLogP2.31
TPSA101.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 2-methylbenzoate
CID 27312891
4-O-[2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 27352967
[2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 2-(difluoromethoxy)benzoate
CID 18100897
[2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 6-chloropyridine-3-carboxylate
CID 27312671
[2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 5-(4-fluorophenyl)thiophene-2-carboxylate
CID 46645492
[2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 2-phenylmethoxybenzoate
CID 27312952
[2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 7-ethyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 46403168
[2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 6-chloro-2-methylquinoline-3-carboxylate
CID 46676510
[2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 4-(diethylamino)benzoate
CID 27313335
[2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 2-(4-fluorophenyl)quinoline-4-carboxylate
CID 27316155
[2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 4-(2,5-dimethylpyrrol-1-yl)benzoate
CID 27591988
[2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 3,4-diethoxybenzoate
CID 27315281

Frequently Asked Questions

What is the IUPAC name of [2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 5-propan-2-yl-1H-pyrazole-4-carboxylate?
The IUPAC name of [2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 5-propan-2-yl-1H-pyrazole-4-carboxylate (CID 55665543) is [2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 5-propan-2-yl-1H-pyrazole-4-carboxylate.
What is the SMILES notation for [2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 5-propan-2-yl-1H-pyrazole-4-carboxylate?
The canonical SMILES for [2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 5-propan-2-yl-1H-pyrazole-4-carboxylate is CC(=O)NCCc1ccc(C(=O)COC(=O)c2cn[nH]c2C(C)C)s1.
What is the InChIKey of [2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 5-propan-2-yl-1H-pyrazole-4-carboxylate?
The InChIKey is IGQSPHLHADJFBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O4S/c1-10(2)16-13(8-19-20-16)17(23)24-9-14(22)15-5-4-12(25-15)6-7-18-11(3)21/h4-5,8,10H,6-7,9H2,1-3H3,(H,18,21)(H,19,20).
What are the key properties of [2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 5-propan-2-yl-1H-pyrazole-4-carboxylate?
[2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 5-propan-2-yl-1H-pyrazole-4-carboxylate has a molecular weight of 363.44 g/mol, XLogP of 2.31, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 5-propan-2-yl-1H-pyrazole-4-carboxylate is sourced from PubChem (CID 55665543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).