methyl 4-bromo-5-[(4-chlorophenyl)sulfanylmethyl]thiophene-2-carboxylate

C13H10BrClO2S2 — CID 16641153

IUPACmethyl 4-bromo-5-[(4-chlorophenyl)sulfanylmethyl]thiophene-2-carboxylate
SMILESCOC(=O)c1cc(Br)c(CSc2ccc(Cl)cc2)s1
InChIInChI=1S/C13H10BrClO2S2/c1-17-13(16)11-6-10(14)12(19-11)7-18-9-4-2-8(15)3-5-9/h2-6H,7H2,1H3
InChIKeyLEZYEQWJOJKPDS-UHFFFAOYSA-N
MW377.71 g/mol
LogP5.24
Rot. Bonds4

About methyl 4-bromo-5-[(4-chlorophenyl)sulfanylmethyl]thiophene-2-carboxylate

methyl 4-bromo-5-[(4-chlorophenyl)sulfanylmethyl]thiophene-2-carboxylate (PubChem CID 16641153) has the molecular formula C13H10BrClO2S2 and a molecular weight of 377.71 g/mol. Its IUPAC name is methyl 4-bromo-5-[(4-chlorophenyl)sulfanylmethyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-bromo-5-[(4-chlorophenyl)sulfanylmethyl]thiophene-2-carboxylate
PubChem CID16641153
Molecular FormulaC13H10BrClO2S2
Molecular Weight377.71 g/mol
Exact Mass375.90
IUPAC Namemethyl 4-bromo-5-[(4-chlorophenyl)sulfanylmethyl]thiophene-2-carboxylate
SMILESCOC(=O)c1cc(Br)c(CSc2ccc(Cl)cc2)s1
InChIInChI=1S/C13H10BrClO2S2/c1-17-13(16)11-6-10(14)12(19-11)7-18-9-4-2-8(15)3-5-9/h2-6H,7H2,1H3
InChIKeyLEZYEQWJOJKPDS-UHFFFAOYSA-N
XLogP5.24
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.71
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-bromo-5-[(4-chlorophenoxy)methyl]thiophene-2-carboxylate
CID 16641111
methyl 4-[(4-chlorophenyl)sulfanylmethyl]-2-fluorobenzoate
CID 106698550
methyl 5-amino-4-bromothiophene-2-carboxylate;hydrochloride
CID 172915979
methyl 2-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-1,3-thiazole-5-carboxylate
CID 18103641
methyl 4-chloro-5-(2-methylpropyl)thiophene-2-carboxylate
CID 97034573
methyl 4-bromo-5-[2-[(2-bromo-3-pyridinyl)oxy]ethyl]thiophene-2-carboxylate
CID 177195870
methyl 2-[2-[(4-chlorophenyl)sulfanylmethyl]-1,3-thiazol-4-yl]acetate
CID 80574289
methyl 5-chloro-4-fluorothiophene-2-carboxylate
CID 121232058
methyl 4-[(3-chloro-4-fluorophenyl)sulfanylmethyl]benzoate
CID 43236065
methyl 2-[(4-fluorophenyl)sulfanylmethyl]-1,3-thiazole-5-carboxylate
CID 80572631
methyl 3-[(4-chlorophenyl)sulfanylmethyl]-4-prop-2-ynoxybenzoate
CID 23988373
methyl 2-[(4-chlorophenyl)sulfanylmethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 8602593

Frequently Asked Questions

What is the IUPAC name of methyl 4-bromo-5-[(4-chlorophenyl)sulfanylmethyl]thiophene-2-carboxylate?
The IUPAC name of methyl 4-bromo-5-[(4-chlorophenyl)sulfanylmethyl]thiophene-2-carboxylate (CID 16641153) is methyl 4-bromo-5-[(4-chlorophenyl)sulfanylmethyl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 4-bromo-5-[(4-chlorophenyl)sulfanylmethyl]thiophene-2-carboxylate?
The canonical SMILES for methyl 4-bromo-5-[(4-chlorophenyl)sulfanylmethyl]thiophene-2-carboxylate is COC(=O)c1cc(Br)c(CSc2ccc(Cl)cc2)s1.
What is the InChIKey of methyl 4-bromo-5-[(4-chlorophenyl)sulfanylmethyl]thiophene-2-carboxylate?
The InChIKey is LEZYEQWJOJKPDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrClO2S2/c1-17-13(16)11-6-10(14)12(19-11)7-18-9-4-2-8(15)3-5-9/h2-6H,7H2,1H3.
What are the key properties of methyl 4-bromo-5-[(4-chlorophenyl)sulfanylmethyl]thiophene-2-carboxylate?
methyl 4-bromo-5-[(4-chlorophenyl)sulfanylmethyl]thiophene-2-carboxylate has a molecular weight of 377.71 g/mol, XLogP of 5.24, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-bromo-5-[(4-chlorophenyl)sulfanylmethyl]thiophene-2-carboxylate is sourced from PubChem (CID 16641153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).