ethyl 4-(3,5-dichlorophenyl)sulfanyl-3,5-dimethyl-1H-pyrrole-2-carboxylate

C15H15Cl2NO2S — CID 68702715

IUPACethyl 4-(3,5-dichlorophenyl)sulfanyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(Sc2cc(Cl)cc(Cl)c2)c1C
InChIInChI=1S/C15H15Cl2NO2S/c1-4-20-15(19)13-8(2)14(9(3)18-13)21-12-6-10(16)5-11(17)7-12/h5-7,18H,4H2,1-3H3
InChIKeySYJDWWZWRSZFPG-UHFFFAOYSA-N
MW344.26 g/mol
LogP5.27
Rot. Bonds4

About ethyl 4-(3,5-dichlorophenyl)sulfanyl-3,5-dimethyl-1H-pyrrole-2-carboxylate

ethyl 4-(3,5-dichlorophenyl)sulfanyl-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 68702715) has the molecular formula C15H15Cl2NO2S and a molecular weight of 344.26 g/mol. Its IUPAC name is ethyl 4-(3,5-dichlorophenyl)sulfanyl-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-(3,5-dichlorophenyl)sulfanyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID68702715
Molecular FormulaC15H15Cl2NO2S
Molecular Weight344.26 g/mol
Exact Mass343.02
IUPAC Nameethyl 4-(3,5-dichlorophenyl)sulfanyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(Sc2cc(Cl)cc(Cl)c2)c1C
InChIInChI=1S/C15H15Cl2NO2S/c1-4-20-15(19)13-8(2)14(9(3)18-13)21-12-6-10(16)5-11(17)7-12/h5-7,18H,4H2,1-3H3
InChIKeySYJDWWZWRSZFPG-UHFFFAOYSA-N
XLogP5.27
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.26
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 4-[(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)sulfanyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 11451371
ethyl 3-(4-chlorophenyl)sulfanyl-5-methyl-1H-indole-2-carboxylate
CID 71625158
ethyl 5-[2-(3,5-dichlorophenoxy)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7467087
(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)thallium
CID 10951554
4-O-[(4-chlorophenyl)methyl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7198663
ethyl 3-(3-bromophenyl)sulfanyl-6-chloro-1H-indole-2-carboxylate
CID 66765354
CID 171535763
CID 171535763
ethyl 5-chloro-3-(4-methoxyphenyl)sulfanyl-1H-indole-2-carboxylate
CID 146173933
ethyl 3,5-dichloro-2-methylbenzoate
CID 82883321
ethyl 6-chloro-3-propanoyl-1H-indole-2-carboxylate
CID 122192007
(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)iminoazanide
CID 134836459
ethyl 4-[(5-chloro-2-methylphenyl)sulfamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 53059234

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3,5-dichlorophenyl)sulfanyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 4-(3,5-dichlorophenyl)sulfanyl-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 68702715) is ethyl 4-(3,5-dichlorophenyl)sulfanyl-3,5-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-(3,5-dichlorophenyl)sulfanyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-(3,5-dichlorophenyl)sulfanyl-3,5-dimethyl-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]c(C)c(Sc2cc(Cl)cc(Cl)c2)c1C.
What is the InChIKey of ethyl 4-(3,5-dichlorophenyl)sulfanyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is SYJDWWZWRSZFPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15Cl2NO2S/c1-4-20-15(19)13-8(2)14(9(3)18-13)21-12-6-10(16)5-11(17)7-12/h5-7,18H,4H2,1-3H3.
What are the key properties of ethyl 4-(3,5-dichlorophenyl)sulfanyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
ethyl 4-(3,5-dichlorophenyl)sulfanyl-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 344.26 g/mol, XLogP of 5.27, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3,5-dichlorophenyl)sulfanyl-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 68702715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).