methyl 3-bromo-6-[3-chloro-4-(methylsulfinylmethyl)phenyl]-4H-thieno[3,2-b]pyrrole-5-carboxylate

C16H13BrClNO3S2 — CID 142478523

IUPACmethyl 3-bromo-6-[3-chloro-4-(methylsulfinylmethyl)phenyl]-4H-thieno[3,2-b]pyrrole-5-carboxylate
SMILESCOC(=O)c1[nH]c2c(Br)csc2c1-c1ccc(CS(C)=O)c(Cl)c1
InChIInChI=1S/C16H13BrClNO3S2/c1-22-16(20)14-12(15-13(19-14)10(17)6-23-15)8-3-4-9(7-24(2)21)11(18)5-8/h3-6,19H,7H2,1-2H3
InChIKeyHAMVMUZCCWXFEB-UHFFFAOYSA-N
MW446.78 g/mol
LogP4.98
Rot. Bonds4

About methyl 3-bromo-6-[3-chloro-4-(methylsulfinylmethyl)phenyl]-4H-thieno[3,2-b]pyrrole-5-carboxylate

methyl 3-bromo-6-[3-chloro-4-(methylsulfinylmethyl)phenyl]-4H-thieno[3,2-b]pyrrole-5-carboxylate (PubChem CID 142478523) has the molecular formula C16H13BrClNO3S2 and a molecular weight of 446.78 g/mol. Its IUPAC name is methyl 3-bromo-6-[3-chloro-4-(methylsulfinylmethyl)phenyl]-4H-thieno[3,2-b]pyrrole-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-bromo-6-[3-chloro-4-(methylsulfinylmethyl)phenyl]-4H-thieno[3,2-b]pyrrole-5-carboxylate
PubChem CID142478523
Molecular FormulaC16H13BrClNO3S2
Molecular Weight446.78 g/mol
Exact Mass444.92
IUPAC Namemethyl 3-bromo-6-[3-chloro-4-(methylsulfinylmethyl)phenyl]-4H-thieno[3,2-b]pyrrole-5-carboxylate
SMILESCOC(=O)c1[nH]c2c(Br)csc2c1-c1ccc(CS(C)=O)c(Cl)c1
InChIInChI=1S/C16H13BrClNO3S2/c1-22-16(20)14-12(15-13(19-14)10(17)6-23-15)8-3-4-9(7-24(2)21)11(18)5-8/h3-6,19H,7H2,1-2H3
InChIKeyHAMVMUZCCWXFEB-UHFFFAOYSA-N
XLogP4.98
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.78
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 3-bromo-6-[3-chloro-4-(methylsulfinylmethyl)phenyl]-4H-thieno[3,2-b]pyrrole-5-carboxylate with MolForge

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Related Compounds

6-[3-chloro-4-(methylsulfinylmethyl)phenyl]-3-[(E)-N-[2-(dimethylamino)ethoxy]-C-methylcarbonimidoyl]-4H-thieno[3,2-b]pyrrole-5-carboxylic acid
CID 142478543
methyl 2-(4-bromo-3-chlorophenyl)-1,3-thiazole-4-carboxylate
CID 103372618
methyl 2-(methylsulfinylmethyl)-5-nitrobenzoate
CID 171778163
methyl 7-chloro-3-phenyl-1H-indole-2-carboxylate
CID 166475893
methyl 3-(3-chloro-4-ethylphenyl)benzoate
CID 71020930
ethyl 2-(4-bromo-3-chlorophenyl)-1,3-thiazole-4-carboxylate
CID 114077100
dimethyl 3,4-dithiophen-2-yl-1H-pyrrole-2,5-dicarboxylate
CID 102258239
methyl 3-bromo-4-[(4-chlorophenyl)sulfinylmethyl]benzoate
CID 102768231
methyl 2-[(3,4-dichlorophenyl)sulfinylmethyl]benzoate
CID 82956938
methyl 5-chloro-3-ethyl-1H-pyrrole-2-carboxylate
CID 91196285
methyl 3-acetyl-6-methyl-4H-thieno[3,2-b]pyrrole-5-carboxylate
CID 142478563
methyl 2-[(2-chlorophenyl)methylsulfinylmethyl]benzoate
CID 103289225

Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-6-[3-chloro-4-(methylsulfinylmethyl)phenyl]-4H-thieno[3,2-b]pyrrole-5-carboxylate?
The IUPAC name of methyl 3-bromo-6-[3-chloro-4-(methylsulfinylmethyl)phenyl]-4H-thieno[3,2-b]pyrrole-5-carboxylate (CID 142478523) is methyl 3-bromo-6-[3-chloro-4-(methylsulfinylmethyl)phenyl]-4H-thieno[3,2-b]pyrrole-5-carboxylate.
What is the SMILES notation for methyl 3-bromo-6-[3-chloro-4-(methylsulfinylmethyl)phenyl]-4H-thieno[3,2-b]pyrrole-5-carboxylate?
The canonical SMILES for methyl 3-bromo-6-[3-chloro-4-(methylsulfinylmethyl)phenyl]-4H-thieno[3,2-b]pyrrole-5-carboxylate is COC(=O)c1[nH]c2c(Br)csc2c1-c1ccc(CS(C)=O)c(Cl)c1.
What is the InChIKey of methyl 3-bromo-6-[3-chloro-4-(methylsulfinylmethyl)phenyl]-4H-thieno[3,2-b]pyrrole-5-carboxylate?
The InChIKey is HAMVMUZCCWXFEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrClNO3S2/c1-22-16(20)14-12(15-13(19-14)10(17)6-23-15)8-3-4-9(7-24(2)21)11(18)5-8/h3-6,19H,7H2,1-2H3.
What are the key properties of methyl 3-bromo-6-[3-chloro-4-(methylsulfinylmethyl)phenyl]-4H-thieno[3,2-b]pyrrole-5-carboxylate?
methyl 3-bromo-6-[3-chloro-4-(methylsulfinylmethyl)phenyl]-4H-thieno[3,2-b]pyrrole-5-carboxylate has a molecular weight of 446.78 g/mol, XLogP of 4.98, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-6-[3-chloro-4-(methylsulfinylmethyl)phenyl]-4H-thieno[3,2-b]pyrrole-5-carboxylate is sourced from PubChem (CID 142478523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).