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

C16H16ClNO3S — CID 705841

IUPACmethyl 5-[2-(4-chlorophenyl)sulfanylacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(C(=O)CSc2ccc(Cl)cc2)c1C
InChIInChI=1S/C16H16ClNO3S/c1-9-14(16(20)21-3)10(2)18-15(9)13(19)8-22-12-6-4-11(17)5-7-12/h4-7,18H,8H2,1-3H3
InChIKeyUFYMVJLILOQOCV-UHFFFAOYSA-N
MW337.83 g/mol
LogP4.05
Rot. Bonds5

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

methyl 5-[2-(4-chlorophenyl)sulfanylacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 705841) has the molecular formula C16H16ClNO3S and a molecular weight of 337.83 g/mol. Its IUPAC name is methyl 5-[2-(4-chlorophenyl)sulfanylacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[2-(4-chlorophenyl)sulfanylacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID705841
Molecular FormulaC16H16ClNO3S
Molecular Weight337.83 g/mol
Exact Mass337.05
IUPAC Namemethyl 5-[2-(4-chlorophenyl)sulfanylacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(C(=O)CSc2ccc(Cl)cc2)c1C
InChIInChI=1S/C16H16ClNO3S/c1-9-14(16(20)21-3)10(2)18-15(9)13(19)8-22-12-6-4-11(17)5-7-12/h4-7,18H,8H2,1-3H3
InChIKeyUFYMVJLILOQOCV-UHFFFAOYSA-N
XLogP4.05
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.83
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2,4-dimethyl-5-[(E)-3-(4-methylphenyl)prop-2-enoyl]-1H-pyrrole-3-carboxylate
CID 5934618
ethyl 2,4-dimethyl-5-[(phenylsulfanyl)acetyl]-1H-pyrrole-3-carboxylate
CID 705154
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
5-[2-[(4-chlorophenyl)thio]-1-oxoethyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid ethyl ester
CID 1182910
(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 methyl 5-[2-(4-chlorophenyl)sulfanylacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 5-[2-(4-chlorophenyl)sulfanylacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 705841) is methyl 5-[2-(4-chlorophenyl)sulfanylacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 5-[2-(4-chlorophenyl)sulfanylacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 5-[2-(4-chlorophenyl)sulfanylacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is COC(=O)c1c(C)[nH]c(C(=O)CSc2ccc(Cl)cc2)c1C.
What is the InChIKey of methyl 5-[2-(4-chlorophenyl)sulfanylacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is UFYMVJLILOQOCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClNO3S/c1-9-14(16(20)21-3)10(2)18-15(9)13(19)8-22-12-6-4-11(17)5-7-12/h4-7,18H,8H2,1-3H3.
What are the key properties of methyl 5-[2-(4-chlorophenyl)sulfanylacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
methyl 5-[2-(4-chlorophenyl)sulfanylacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 337.83 g/mol, XLogP of 4.05, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[2-(4-chlorophenyl)sulfanylacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 705841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).