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

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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).