1-benzothiophen-3-ylmethyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate

C18H17NO3S — CID 55884557

IUPAC1-benzothiophen-3-ylmethyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCC(=O)c1c(C)[nH]c(C(=O)OCc2csc3ccccc23)c1C
InChIInChI=1S/C18H17NO3S/c1-10-16(12(3)20)11(2)19-17(10)18(21)22-8-13-9-23-15-7-5-4-6-14(13)15/h4-7,9,19H,8H2,1-3H3
InChIKeyPPRAPOIGCSVEMH-UHFFFAOYSA-N
MW327.40 g/mol
LogP4.41
Rot. Bonds4

About 1-benzothiophen-3-ylmethyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate

1-benzothiophen-3-ylmethyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 55884557) has the molecular formula C18H17NO3S and a molecular weight of 327.40 g/mol. Its IUPAC name is 1-benzothiophen-3-ylmethyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name1-benzothiophen-3-ylmethyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID55884557
Molecular FormulaC18H17NO3S
Molecular Weight327.40 g/mol
Exact Mass327.09
IUPAC Name1-benzothiophen-3-ylmethyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCC(=O)c1c(C)[nH]c(C(=O)OCc2csc3ccccc23)c1C
InChIInChI=1S/C18H17NO3S/c1-10-16(12(3)20)11(2)19-17(10)18(21)22-8-13-9-23-15-7-5-4-6-14(13)15/h4-7,9,19H,8H2,1-3H3
InChIKeyPPRAPOIGCSVEMH-UHFFFAOYSA-N
XLogP4.41
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.40
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-O-ethyl 2-O-(naphthalen-1-ylmethyl) 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7278365
1-benzothiophen-3-ylmethyl 5-methylfuran-2-carboxylate
CID 55886136
1-benzothiophen-3-ylmethyl 4-amino-3-methylbenzoate
CID 63737772
[2-[(2-methylphenyl)methylamino]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 8579374
(2-bromo-4,5-dimethoxyphenyl)methyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 8944747
[2-oxo-2-(2-phenyl-1H-indol-3-yl)ethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 7191600
2-O-[(2-chlorophenyl)methyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 2483201
2-O-ethyl 4-O-[(2-fluorophenyl)methyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 2601268
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2081549
2-O-[(5-acetyl-2-ethoxyphenyl)methyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 2633470
1-benzothiophen-3-ylmethyl 2-(2-amino-2-oxoethyl)sulfanylbenzoate
CID 55886538
3-O-(1-benzothiophen-3-ylmethyl) 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate
CID 55885221

Frequently Asked Questions

What is the IUPAC name of 1-benzothiophen-3-ylmethyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of 1-benzothiophen-3-ylmethyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 55884557) is 1-benzothiophen-3-ylmethyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for 1-benzothiophen-3-ylmethyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for 1-benzothiophen-3-ylmethyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate is CC(=O)c1c(C)[nH]c(C(=O)OCc2csc3ccccc23)c1C.
What is the InChIKey of 1-benzothiophen-3-ylmethyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is PPRAPOIGCSVEMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO3S/c1-10-16(12(3)20)11(2)19-17(10)18(21)22-8-13-9-23-15-7-5-4-6-14(13)15/h4-7,9,19H,8H2,1-3H3.
What are the key properties of 1-benzothiophen-3-ylmethyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
1-benzothiophen-3-ylmethyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 327.40 g/mol, XLogP of 4.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzothiophen-3-ylmethyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 55884557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).