(4-chloro-2-methylphenyl) 4,5-dibromothiophene-2-carboxylate

C12H7Br2ClO2S — CID 19205225

IUPAC(4-chloro-2-methylphenyl) 4,5-dibromothiophene-2-carboxylate
SMILESCc1cc(Cl)ccc1OC(=O)c1cc(Br)c(Br)s1
InChIInChI=1S/C12H7Br2ClO2S/c1-6-4-7(15)2-3-9(6)17-12(16)10-5-8(13)11(14)18-10/h2-5H,1H3
InChIKeyCCDSPVAZNKJHGL-UHFFFAOYSA-N
MW410.51 g/mol
LogP5.45
Rot. Bonds2

About (4-chloro-2-methylphenyl) 4,5-dibromothiophene-2-carboxylate

(4-chloro-2-methylphenyl) 4,5-dibromothiophene-2-carboxylate (PubChem CID 19205225) has the molecular formula C12H7Br2ClO2S and a molecular weight of 410.51 g/mol. Its IUPAC name is (4-chloro-2-methylphenyl) 4,5-dibromothiophene-2-carboxylate.

Molecular Properties

Compound Name(4-chloro-2-methylphenyl) 4,5-dibromothiophene-2-carboxylate
PubChem CID19205225
Molecular FormulaC12H7Br2ClO2S
Molecular Weight410.51 g/mol
Exact Mass407.82
IUPAC Name(4-chloro-2-methylphenyl) 4,5-dibromothiophene-2-carboxylate
SMILESCc1cc(Cl)ccc1OC(=O)c1cc(Br)c(Br)s1
InChIInChI=1S/C12H7Br2ClO2S/c1-6-4-7(15)2-3-9(6)17-12(16)10-5-8(13)11(14)18-10/h2-5H,1H3
InChIKeyCCDSPVAZNKJHGL-UHFFFAOYSA-N
XLogP5.45
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.51
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-chloro-2-methylphenyl) 5-bromofuran-2-carboxylate
CID 1407236
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 4,5-dibromothiophene-2-carboxylate
CID 35987562
[(2,4-dichlorobenzoyl)amino] 4,5-dibromothiophene-2-carboxylate
CID 57112508
(4,5-dibromothiophen-2-yl)-(2,5-dichlorophenyl)methanone
CID 80532703
(4-chloro-2-methylphenyl) 4-phenylbenzoate
CID 4850627
(4-chloro-2-methylphenyl) 3-chloro-5-methoxy-1-benzothiophene-2-carboxylate
CID 19225783
(4-chloro-2-methylphenyl) 2,5-bis(trifluoromethyl)benzoate
CID 91737821
(4-chloro-2-methylphenyl) 3-(4-chlorophenyl)propanoate
CID 19221005
4,5-dibromo-N-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-N-methylthiophene-2-carboxamide
CID 55329890
(4-bromo-2,6-dimethylphenyl) 2-(4-chloro-2-methylphenoxy)acetate
CID 3306029
(4-chloro-2-methylphenyl) 4-methyl-3-nitrobenzoate
CID 19172641
4,5-dibromo-N-(3-bromo-4-methoxyphenyl)thiophene-2-carboxamide
CID 80536511

Frequently Asked Questions

What is the IUPAC name of (4-chloro-2-methylphenyl) 4,5-dibromothiophene-2-carboxylate?
The IUPAC name of (4-chloro-2-methylphenyl) 4,5-dibromothiophene-2-carboxylate (CID 19205225) is (4-chloro-2-methylphenyl) 4,5-dibromothiophene-2-carboxylate.
What is the SMILES notation for (4-chloro-2-methylphenyl) 4,5-dibromothiophene-2-carboxylate?
The canonical SMILES for (4-chloro-2-methylphenyl) 4,5-dibromothiophene-2-carboxylate is Cc1cc(Cl)ccc1OC(=O)c1cc(Br)c(Br)s1.
What is the InChIKey of (4-chloro-2-methylphenyl) 4,5-dibromothiophene-2-carboxylate?
The InChIKey is CCDSPVAZNKJHGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7Br2ClO2S/c1-6-4-7(15)2-3-9(6)17-12(16)10-5-8(13)11(14)18-10/h2-5H,1H3.
What are the key properties of (4-chloro-2-methylphenyl) 4,5-dibromothiophene-2-carboxylate?
(4-chloro-2-methylphenyl) 4,5-dibromothiophene-2-carboxylate has a molecular weight of 410.51 g/mol, XLogP of 5.45, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-2-methylphenyl) 4,5-dibromothiophene-2-carboxylate is sourced from PubChem (CID 19205225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).