6-[(5-bromothiophen-2-yl)-sulfinocarbamoyl]-1-[(2,4-dichlorophenyl)methyl]-2-methylbenzimidazole

C20H14BrCl2N3O3S2 — CID 174360847

IUPAC6-[(5-bromothiophen-2-yl)-sulfinocarbamoyl]-1-[(2,4-dichlorophenyl)methyl]-2-methylbenzimidazole
SMILESCc1nc2ccc(C(=O)N(c3ccc(Br)s3)S(=O)O)cc2n1Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C20H14BrCl2N3O3S2/c1-11-24-16-5-3-12(20(27)26(31(28)29)19-7-6-18(21)30-19)8-17(16)25(11)10-13-2-4-14(22)9-15(13)23/h2-9H,10H2,1H3,(H,28,29)
InChIKeyRLKKQNMXCFARJA-UHFFFAOYSA-N
MW559.29 g/mol
LogP6.31
Rot. Bonds5

About 6-[(5-bromothiophen-2-yl)-sulfinocarbamoyl]-1-[(2,4-dichlorophenyl)methyl]-2-methylbenzimidazole

6-[(5-bromothiophen-2-yl)-sulfinocarbamoyl]-1-[(2,4-dichlorophenyl)methyl]-2-methylbenzimidazole (PubChem CID 174360847) has the molecular formula C20H14BrCl2N3O3S2 and a molecular weight of 559.29 g/mol. Its IUPAC name is 6-[(5-bromothiophen-2-yl)-sulfinocarbamoyl]-1-[(2,4-dichlorophenyl)methyl]-2-methylbenzimidazole.

Molecular Properties

Compound Name6-[(5-bromothiophen-2-yl)-sulfinocarbamoyl]-1-[(2,4-dichlorophenyl)methyl]-2-methylbenzimidazole
PubChem CID174360847
Molecular FormulaC20H14BrCl2N3O3S2
Molecular Weight559.29 g/mol
Exact Mass556.90
IUPAC Name6-[(5-bromothiophen-2-yl)-sulfinocarbamoyl]-1-[(2,4-dichlorophenyl)methyl]-2-methylbenzimidazole
SMILESCc1nc2ccc(C(=O)N(c3ccc(Br)s3)S(=O)O)cc2n1Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C20H14BrCl2N3O3S2/c1-11-24-16-5-3-12(20(27)26(31(28)29)19-7-6-18(21)30-19)8-17(16)25(11)10-13-2-4-14(22)9-15(13)23/h2-9H,10H2,1H3,(H,28,29)
InChIKeyRLKKQNMXCFARJA-UHFFFAOYSA-N
XLogP6.31
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.29
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(5-bromothiophen-2-yl)-sulfinocarbamoyl]-1-[(2,4-dichlorophenyl)methyl]-2-methylbenzimidazole?
The IUPAC name of 6-[(5-bromothiophen-2-yl)-sulfinocarbamoyl]-1-[(2,4-dichlorophenyl)methyl]-2-methylbenzimidazole (CID 174360847) is 6-[(5-bromothiophen-2-yl)-sulfinocarbamoyl]-1-[(2,4-dichlorophenyl)methyl]-2-methylbenzimidazole.
What is the SMILES notation for 6-[(5-bromothiophen-2-yl)-sulfinocarbamoyl]-1-[(2,4-dichlorophenyl)methyl]-2-methylbenzimidazole?
The canonical SMILES for 6-[(5-bromothiophen-2-yl)-sulfinocarbamoyl]-1-[(2,4-dichlorophenyl)methyl]-2-methylbenzimidazole is Cc1nc2ccc(C(=O)N(c3ccc(Br)s3)S(=O)O)cc2n1Cc1ccc(Cl)cc1Cl.
What is the InChIKey of 6-[(5-bromothiophen-2-yl)-sulfinocarbamoyl]-1-[(2,4-dichlorophenyl)methyl]-2-methylbenzimidazole?
The InChIKey is RLKKQNMXCFARJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14BrCl2N3O3S2/c1-11-24-16-5-3-12(20(27)26(31(28)29)19-7-6-18(21)30-19)8-17(16)25(11)10-13-2-4-14(22)9-15(13)23/h2-9H,10H2,1H3,(H,28,29).
What are the key properties of 6-[(5-bromothiophen-2-yl)-sulfinocarbamoyl]-1-[(2,4-dichlorophenyl)methyl]-2-methylbenzimidazole?
6-[(5-bromothiophen-2-yl)-sulfinocarbamoyl]-1-[(2,4-dichlorophenyl)methyl]-2-methylbenzimidazole has a molecular weight of 559.29 g/mol, XLogP of 6.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(5-bromothiophen-2-yl)-sulfinocarbamoyl]-1-[(2,4-dichlorophenyl)methyl]-2-methylbenzimidazole is sourced from PubChem (CID 174360847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).