methyl 6-(4-bromo-2-methylanilino)-7-fluoro-3-(2-methylsulfinylethyl)benzimidazole-5-carboxylate

C19H19BrFN3O3S — CID 129042125

IUPACmethyl 6-(4-bromo-2-methylanilino)-7-fluoro-3-(2-methylsulfinylethyl)benzimidazole-5-carboxylate
SMILESCOC(=O)c1cc2c(ncn2CCS(C)=O)c(F)c1Nc1ccc(Br)cc1C
InChIInChI=1S/C19H19BrFN3O3S/c1-11-8-12(20)4-5-14(11)23-17-13(19(25)27-2)9-15-18(16(17)21)22-10-24(15)6-7-28(3)26/h4-5,8-10,23H,6-7H2,1-3H3
InChIKeyRNLYBDFZJCBZNQ-UHFFFAOYSA-N
MW468.35 g/mol
LogP4.16
Rot. Bonds6

About methyl 6-(4-bromo-2-methylanilino)-7-fluoro-3-(2-methylsulfinylethyl)benzimidazole-5-carboxylate

methyl 6-(4-bromo-2-methylanilino)-7-fluoro-3-(2-methylsulfinylethyl)benzimidazole-5-carboxylate (PubChem CID 129042125) has the molecular formula C19H19BrFN3O3S and a molecular weight of 468.35 g/mol. Its IUPAC name is methyl 6-(4-bromo-2-methylanilino)-7-fluoro-3-(2-methylsulfinylethyl)benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 6-(4-bromo-2-methylanilino)-7-fluoro-3-(2-methylsulfinylethyl)benzimidazole-5-carboxylate
PubChem CID129042125
Molecular FormulaC19H19BrFN3O3S
Molecular Weight468.35 g/mol
Exact Mass467.03
IUPAC Namemethyl 6-(4-bromo-2-methylanilino)-7-fluoro-3-(2-methylsulfinylethyl)benzimidazole-5-carboxylate
SMILESCOC(=O)c1cc2c(ncn2CCS(C)=O)c(F)c1Nc1ccc(Br)cc1C
InChIInChI=1S/C19H19BrFN3O3S/c1-11-8-12(20)4-5-14(11)23-17-13(19(25)27-2)9-15-18(16(17)21)22-10-24(15)6-7-28(3)26/h4-5,8-10,23H,6-7H2,1-3H3
InChIKeyRNLYBDFZJCBZNQ-UHFFFAOYSA-N
XLogP4.16
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.35
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 6-(4-bromo-2-chloroanilino)-3-(2-chloroethyl)-7-fluorobenzimidazole-5-carboxylate
CID 69087613
6-(4-bromo-2-methylanilino)-N-(cyclopropylmethoxy)-7-fluoro-3-pent-4-enylbenzimidazole-5-carboxamide
CID 58890614
6-(4-bromo-2-methylanilino)-3-(2-cyanoethyl)-N-(cyclopropylmethoxy)-7-fluorobenzimidazole-5-carboxamide
CID 87688562
6-(4-bromo-2-methylanilino)-N-(cyclopropylmethoxy)-7-fluoro-N-methyl-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide
CID 130240953
methyl 6-(4-bromo-2-chloro-6-deuterioanilino)-7-fluoro-3-methylbenzimidazole-5-carboxylate
CID 168800764
6-(4-bromo-2-methylanilino)-N-(cyclopropylmethoxy)-7-fluoro-3-[4-(3-methylmorpholin-4-yl)butyl]benzimidazole-5-carboxamide
CID 130241045
6-(4-bromo-2-methylanilino)-7-fluoro-3-[4-(1-oxo-1,4-thiazinan-4-yl)butyl]benzimidazole-5-carbaldehyde
CID 142808179
6-(4-bromo-2-chloroanilino)-7-fluoro-3-(2-methylsulfonylethyl)benzimidazole-5-carboxylic acid
CID 11466009
6-(4-chloro-2-methylanilino)-7-fluoro-3-(4-pyrrolidin-1-ylbutyl)benzimidazole-5-carboxamide
CID 130240962
5-[6-(4-bromoanilino)-7-fluoro-3-(2-methylsulfinylethyl)benzimidazol-5-yl]-1,3,4-oxadiazol-2-amine
CID 130241056
6-(4-bromo-2-chloroanilino)-N-(cyclopropylmethoxy)-7-fluoro-3-propylbenzimidazole-5-carboxamide
CID 59792638
methyl 6-(4-bromo-2-chloroanilino)-7-chloro-3-methylbenzimidazole-5-carboxylate
CID 68817358

Frequently Asked Questions

What is the IUPAC name of methyl 6-(4-bromo-2-methylanilino)-7-fluoro-3-(2-methylsulfinylethyl)benzimidazole-5-carboxylate?
The IUPAC name of methyl 6-(4-bromo-2-methylanilino)-7-fluoro-3-(2-methylsulfinylethyl)benzimidazole-5-carboxylate (CID 129042125) is methyl 6-(4-bromo-2-methylanilino)-7-fluoro-3-(2-methylsulfinylethyl)benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 6-(4-bromo-2-methylanilino)-7-fluoro-3-(2-methylsulfinylethyl)benzimidazole-5-carboxylate?
The canonical SMILES for methyl 6-(4-bromo-2-methylanilino)-7-fluoro-3-(2-methylsulfinylethyl)benzimidazole-5-carboxylate is COC(=O)c1cc2c(ncn2CCS(C)=O)c(F)c1Nc1ccc(Br)cc1C.
What is the InChIKey of methyl 6-(4-bromo-2-methylanilino)-7-fluoro-3-(2-methylsulfinylethyl)benzimidazole-5-carboxylate?
The InChIKey is RNLYBDFZJCBZNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrFN3O3S/c1-11-8-12(20)4-5-14(11)23-17-13(19(25)27-2)9-15-18(16(17)21)22-10-24(15)6-7-28(3)26/h4-5,8-10,23H,6-7H2,1-3H3.
What are the key properties of methyl 6-(4-bromo-2-methylanilino)-7-fluoro-3-(2-methylsulfinylethyl)benzimidazole-5-carboxylate?
methyl 6-(4-bromo-2-methylanilino)-7-fluoro-3-(2-methylsulfinylethyl)benzimidazole-5-carboxylate has a molecular weight of 468.35 g/mol, XLogP of 4.16, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(4-bromo-2-methylanilino)-7-fluoro-3-(2-methylsulfinylethyl)benzimidazole-5-carboxylate is sourced from PubChem (CID 129042125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).