ethyl 5-[2-(4-chlorophenyl)sulfanylacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

C17H18ClNO3S — CID 1182910

IUPACethyl 5-[2-(4-chlorophenyl)sulfanylacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)CSc2ccc(Cl)cc2)c1C
InChIInChI=1S/C17H18ClNO3S/c1-4-22-17(21)15-10(2)16(19-11(15)3)14(20)9-23-13-7-5-12(18)6-8-13/h5-8,19H,4,9H2,1-3H3
InChIKeyOPXJWUMCOASDQH-UHFFFAOYSA-N
MW351.86 g/mol
LogP4.44
Rot. Bonds6

About ethyl 5-[2-(4-chlorophenyl)sulfanylacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

ethyl 5-[2-(4-chlorophenyl)sulfanylacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 1182910) has the molecular formula C17H18ClNO3S and a molecular weight of 351.86 g/mol. Its IUPAC name is ethyl 5-[2-(4-chlorophenyl)sulfanylacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[2-(4-chlorophenyl)sulfanylacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID1182910
Molecular FormulaC17H18ClNO3S
Molecular Weight351.86 g/mol
Exact Mass351.07
IUPAC Nameethyl 5-[2-(4-chlorophenyl)sulfanylacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)CSc2ccc(Cl)cc2)c1C
InChIInChI=1S/C17H18ClNO3S/c1-4-22-17(21)15-10(2)16(19-11(15)3)14(20)9-23-13-7-5-12(18)6-8-13/h5-8,19H,4,9H2,1-3H3
InChIKeyOPXJWUMCOASDQH-UHFFFAOYSA-N
XLogP4.44
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.86
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2,4-dimethyl-5-[(phenylsulfanyl)acetyl]-1H-pyrrole-3-carboxylate
CID 705154
5-[2-[(4-chlorophenyl)thio]-1-oxoethyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid methyl ester
CID 705841
ethyl 4-[(3-chlorophenyl)methyl]-5-formyl-2-methyl-1H-pyrrole-3-carboxylate
CID 2535176
2,4-Dimethyl-5-[(E)-(3-phenyl-acryloyl)]-1H-pyrrole-3-carboxylic acid methyl ester
CID 5900354
methyl 5-[(2E)-3-(4-chlorophenyl)prop-2-enoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 5906790
methyl 5-[(E)-3-(2-chlorophenyl)prop-2-enoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 5908361
methyl 5-[(E)-3-(3-chlorophenyl)prop-2-enoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 5912510
(3-chlorophenyl)methyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2089451
ethyl 2,4-dimethyl-5-[2-[3-(4-methylphenyl)sulfonylpropanoyloxy]acetyl]-1H-pyrrole-3-carboxylate
CID 2096957
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3-phenylsulfanylpropanoate
CID 2108728
ethyl 2,4-dimethyl-5-[2-(3-phenylsulfanylpropanoyloxy)acetyl]-1H-pyrrole-3-carboxylate
CID 2445171
ethyl 5-[2-(4-chlorophenyl)sulfanylpropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 4682448

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-(4-chlorophenyl)sulfanylacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 5-[2-(4-chlorophenyl)sulfanylacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 1182910) is ethyl 5-[2-(4-chlorophenyl)sulfanylacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 5-[2-(4-chlorophenyl)sulfanylacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 5-[2-(4-chlorophenyl)sulfanylacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C(=O)CSc2ccc(Cl)cc2)c1C.
What is the InChIKey of ethyl 5-[2-(4-chlorophenyl)sulfanylacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is OPXJWUMCOASDQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClNO3S/c1-4-22-17(21)15-10(2)16(19-11(15)3)14(20)9-23-13-7-5-12(18)6-8-13/h5-8,19H,4,9H2,1-3H3.
What are the key properties of ethyl 5-[2-(4-chlorophenyl)sulfanylacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
ethyl 5-[2-(4-chlorophenyl)sulfanylacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 351.86 g/mol, XLogP of 4.44, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2-(4-chlorophenyl)sulfanylacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 1182910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).