methyl 5-(3-chlorophenyl)sulfanyl-1H-pyrrole-3-carboxylate

C12H10ClNO2S — CID 12897032

IUPACmethyl 5-(3-chlorophenyl)sulfanyl-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c[nH]c(Sc2cccc(Cl)c2)c1
InChIInChI=1S/C12H10ClNO2S/c1-16-12(15)8-5-11(14-7-8)17-10-4-2-3-9(13)6-10/h2-7,14H,1H3
InChIKeyGDOLLKVZDFDGHT-UHFFFAOYSA-N
MW267.74 g/mol
LogP3.61
Rot. Bonds3

About methyl 5-(3-chlorophenyl)sulfanyl-1H-pyrrole-3-carboxylate

methyl 5-(3-chlorophenyl)sulfanyl-1H-pyrrole-3-carboxylate (PubChem CID 12897032) has the molecular formula C12H10ClNO2S and a molecular weight of 267.74 g/mol. Its IUPAC name is methyl 5-(3-chlorophenyl)sulfanyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-(3-chlorophenyl)sulfanyl-1H-pyrrole-3-carboxylate
PubChem CID12897032
Molecular FormulaC12H10ClNO2S
Molecular Weight267.74 g/mol
Exact Mass267.01
IUPAC Namemethyl 5-(3-chlorophenyl)sulfanyl-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c[nH]c(Sc2cccc(Cl)c2)c1
InChIInChI=1S/C12H10ClNO2S/c1-16-12(15)8-5-11(14-7-8)17-10-4-2-3-9(13)6-10/h2-7,14H,1H3
InChIKeyGDOLLKVZDFDGHT-UHFFFAOYSA-N
XLogP3.61
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.74
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 5-(4-fluorophenyl)sulfanyl-1H-pyrrole-3-carboxylate
CID 12897050
methyl 2-amino-5-(3-chlorophenyl)sulfanyl-4-fluorobenzoate
CID 63423823
3-(3-chlorophenyl)sulfanylbenzoic acid
CID 15727819
methyl 5-methyl-1H-pyrrole-3-carboxylate
CID 3831101
methyl 3-(4-methylphenyl)sulfanylbenzoate
CID 154293212
methyl 4-[2-amino-6-(3-chlorophenyl)sulfanyl-3,5-dicyano-4-pyridinyl]benzoate
CID 11611503
methyl 3-(6-chloro-1,2-dimethylindol-3-yl)sulfanylbenzoate
CID 66764944
methyl 3-(4-methoxyphenyl)sulfanylbenzoate
CID 101396381
2-(3-chlorophenyl)sulfanyl-1,3-dimethoxybenzene
CID 132568881
methyl 3-fluorosulfanylbenzoate
CID 139540027
methyl 3-(3,4-diaminophenyl)sulfanylbenzoate
CID 22022418
[4-(3-chlorophenyl)sulfanylphenyl]-phenylmethanone
CID 70168814

Frequently Asked Questions

What is the IUPAC name of methyl 5-(3-chlorophenyl)sulfanyl-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 5-(3-chlorophenyl)sulfanyl-1H-pyrrole-3-carboxylate (CID 12897032) is methyl 5-(3-chlorophenyl)sulfanyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 5-(3-chlorophenyl)sulfanyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 5-(3-chlorophenyl)sulfanyl-1H-pyrrole-3-carboxylate is COC(=O)c1c[nH]c(Sc2cccc(Cl)c2)c1.
What is the InChIKey of methyl 5-(3-chlorophenyl)sulfanyl-1H-pyrrole-3-carboxylate?
The InChIKey is GDOLLKVZDFDGHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClNO2S/c1-16-12(15)8-5-11(14-7-8)17-10-4-2-3-9(13)6-10/h2-7,14H,1H3.
What are the key properties of methyl 5-(3-chlorophenyl)sulfanyl-1H-pyrrole-3-carboxylate?
methyl 5-(3-chlorophenyl)sulfanyl-1H-pyrrole-3-carboxylate has a molecular weight of 267.74 g/mol, XLogP of 3.61, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(3-chlorophenyl)sulfanyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 12897032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).