carbanide;5-chloro-3-cyclopropyl-1-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]benzimidazol-2-one;6-chloro-3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1H-benzimidazol-2-one;tungsten

C43H52Cl2N4O10S2W2-2 — CID 159257081

IUPACcarbanide;5-chloro-3-cyclopropyl-1-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]benzimidazol-2-one;6-chloro-3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1H-benzimidazol-2-one;tungsten
SMILESCCOc1cc([C@@H](CS(C)(=O)=O)n2c(=O)[nH]c3cc(Cl)ccc32)ccc1OC.CCOc1cc([C@@H](CS(C)(=O)=O)n2c(=O)n(C3CC3)c3cc(Cl)ccc32)ccc1OC.[CH3-].[CH3-].[W].[W]
InChIInChI=1S/C22H25ClN2O5S.C19H21ClN2O5S.2CH3.2W/c1-4-30-21-11-14(5-10-20(21)29-2)19(13-31(3,27)28)25-17-9-6-15(23)12-18(17)24(22(25)26)16-7-8-16;1-4-27-18-9-12(5-8-17(18)26-2)16(11-28(3,24)25)22-15-7-6-13(20)10-14(15)21-19(22)23;;;;/h5-6,9-12,16,19H,4,7-8,13H2,1-3H3;5-10,16H,4,11H2,1-3H3,(H,21,23);2*1H3;;/q;;2*-1;;/t19-;16-;;;;/m11..../s1
InChIKeyJOVQWKHCZOJGBN-XRJMALGCSA-N
MW1287.63 g/mol
LogP7.75
Rot. Bonds15

About carbanide;5-chloro-3-cyclopropyl-1-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]benzimidazol-2-one;6-chloro-3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1H-benzimidazol-2-one;tungsten

carbanide;5-chloro-3-cyclopropyl-1-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]benzimidazol-2-one;6-chloro-3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1H-benzimidazol-2-one;tungsten (PubChem CID 159257081) has the molecular formula C43H52Cl2N4O10S2W2-2 and a molecular weight of 1287.63 g/mol. Its IUPAC name is carbanide;5-chloro-3-cyclopropyl-1-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]benzimidazol-2-one;6-chloro-3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1H-benzimidazol-2-one;tungsten.

Molecular Properties

Compound Namecarbanide;5-chloro-3-cyclopropyl-1-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]benzimidazol-2-one;6-chloro-3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1H-benzimidazol-2-one;tungsten
PubChem CID159257081
Molecular FormulaC43H52Cl2N4O10S2W2-2
Molecular Weight1287.63 g/mol
Exact Mass1286.15
IUPAC Namecarbanide;5-chloro-3-cyclopropyl-1-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]benzimidazol-2-one;6-chloro-3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1H-benzimidazol-2-one;tungsten
SMILESCCOc1cc([C@@H](CS(C)(=O)=O)n2c(=O)[nH]c3cc(Cl)ccc32)ccc1OC.CCOc1cc([C@@H](CS(C)(=O)=O)n2c(=O)n(C3CC3)c3cc(Cl)ccc32)ccc1OC.[CH3-].[CH3-].[W].[W]
InChIInChI=1S/C22H25ClN2O5S.C19H21ClN2O5S.2CH3.2W/c1-4-30-21-11-14(5-10-20(21)29-2)19(13-31(3,27)28)25-17-9-6-15(23)12-18(17)24(22(25)26)16-7-8-16;1-4-27-18-9-12(5-8-17(18)26-2)16(11-28(3,24)25)22-15-7-6-13(20)10-14(15)21-19(22)23;;;;/h5-6,9-12,16,19H,4,7-8,13H2,1-3H3;5-10,16H,4,11H2,1-3H3,(H,21,23);2*1H3;;/q;;2*-1;;/t19-;16-;;;;/m11..../s1
InChIKeyJOVQWKHCZOJGBN-XRJMALGCSA-N
XLogP7.75
TPSA169.92 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001287.63
LogP ≤ 57.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of carbanide;5-chloro-3-cyclopropyl-1-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]benzimidazol-2-one;6-chloro-3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1H-benzimidazol-2-one;tungsten?
The IUPAC name of carbanide;5-chloro-3-cyclopropyl-1-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]benzimidazol-2-one;6-chloro-3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1H-benzimidazol-2-one;tungsten (CID 159257081) is carbanide;5-chloro-3-cyclopropyl-1-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]benzimidazol-2-one;6-chloro-3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1H-benzimidazol-2-one;tungsten.
What is the SMILES notation for carbanide;5-chloro-3-cyclopropyl-1-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]benzimidazol-2-one;6-chloro-3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1H-benzimidazol-2-one;tungsten?
The canonical SMILES for carbanide;5-chloro-3-cyclopropyl-1-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]benzimidazol-2-one;6-chloro-3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1H-benzimidazol-2-one;tungsten is CCOc1cc([C@@H](CS(C)(=O)=O)n2c(=O)[nH]c3cc(Cl)ccc32)ccc1OC.CCOc1cc([C@@H](CS(C)(=O)=O)n2c(=O)n(C3CC3)c3cc(Cl)ccc32)ccc1OC.[CH3-].[CH3-].[W].[W].
What is the InChIKey of carbanide;5-chloro-3-cyclopropyl-1-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]benzimidazol-2-one;6-chloro-3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1H-benzimidazol-2-one;tungsten?
The InChIKey is JOVQWKHCZOJGBN-XRJMALGCSA-N. The full InChI is InChI=1S/C22H25ClN2O5S.C19H21ClN2O5S.2CH3.2W/c1-4-30-21-11-14(5-10-20(21)29-2)19(13-31(3,27)28)25-17-9-6-15(23)12-18(17)24(22(25)26)16-7-8-16;1-4-27-18-9-12(5-8-17(18)26-2)16(11-28(3,24)25)22-15-7-6-13(20)10-14(15)21-19(22)23;;;;/h5-6,9-12,16,19H,4,7-8,13H2,1-3H3;5-10,16H,4,11H2,1-3H3,(H,21,23);2*1H3;;/q;;2*-1;;/t19-;16-;;;;/m11..../s1.
What are the key properties of carbanide;5-chloro-3-cyclopropyl-1-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]benzimidazol-2-one;6-chloro-3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1H-benzimidazol-2-one;tungsten?
carbanide;5-chloro-3-cyclopropyl-1-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]benzimidazol-2-one;6-chloro-3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1H-benzimidazol-2-one;tungsten has a molecular weight of 1287.63 g/mol, XLogP of 7.75, 15 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;5-chloro-3-cyclopropyl-1-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]benzimidazol-2-one;6-chloro-3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1H-benzimidazol-2-one;tungsten is sourced from PubChem (CID 159257081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).