2-(N-[2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-5-methylbenzimidazole-1-carbonyl]anilino)ethyl acetate

C28H30N4O5S — CID 70799138

IUPAC2-(N-[2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-5-methylbenzimidazole-1-carbonyl]anilino)ethyl acetate
SMILESCOc1c(C)cnc(CS(=O)c2nc3cc(C)ccc3n2C(=O)N(CCOC(C)=O)c2ccccc2)c1C
InChIInChI=1S/C28H30N4O5S/c1-18-11-12-25-23(15-18)30-27(38(35)17-24-20(3)26(36-5)19(2)16-29-24)32(25)28(34)31(13-14-37-21(4)33)22-9-7-6-8-10-22/h6-12,15-16H,13-14,17H2,1-5H3
InChIKeyKRKKSIKNLKRDDF-UHFFFAOYSA-N
MW534.64 g/mol
LogP4.71
Rot. Bonds8

About 2-(N-[2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-5-methylbenzimidazole-1-carbonyl]anilino)ethyl acetate

2-(N-[2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-5-methylbenzimidazole-1-carbonyl]anilino)ethyl acetate (PubChem CID 70799138) has the molecular formula C28H30N4O5S and a molecular weight of 534.64 g/mol. Its IUPAC name is 2-(N-[2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-5-methylbenzimidazole-1-carbonyl]anilino)ethyl acetate.

Molecular Properties

Compound Name2-(N-[2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-5-methylbenzimidazole-1-carbonyl]anilino)ethyl acetate
PubChem CID70799138
Molecular FormulaC28H30N4O5S
Molecular Weight534.64 g/mol
Exact Mass534.19
IUPAC Name2-(N-[2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-5-methylbenzimidazole-1-carbonyl]anilino)ethyl acetate
SMILESCOc1c(C)cnc(CS(=O)c2nc3cc(C)ccc3n2C(=O)N(CCOC(C)=O)c2ccccc2)c1C
InChIInChI=1S/C28H30N4O5S/c1-18-11-12-25-23(15-18)30-27(38(35)17-24-20(3)26(36-5)19(2)16-29-24)32(25)28(34)31(13-14-37-21(4)33)22-9-7-6-8-10-22/h6-12,15-16H,13-14,17H2,1-5H3
InChIKeyKRKKSIKNLKRDDF-UHFFFAOYSA-N
XLogP4.71
TPSA103.62 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.64
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-(N-[2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-5-methylbenzimidazole-1-carbonyl]anilino)ethyl acetate with MolForge

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Launch Full Analysis

Related Compounds

2-(N-[5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazole-1-carbonyl]anilino)ethyl acetate
CID 59769545
2-[[6-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazole-1-carbonyl]-methylamino]ethyl acetate
CID 11755245
1-[5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]-2-methyl-3-nitrosopropan-1-one
CID 90929542
5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-amine
CID 68623258
[6-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]methyl (2S)-2-hydroxy-2-phenylacetate
CID 12016905
2-[(S)-(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-5-methylbenzimidazol-1-ide;sulfane
CID 161045206
1-(benzenesulfonyl)-5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]imidazo[4,5-b]pyridine
CID 59620284
sodium 2-[5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]sulfonylbenzenesulfonate
CID 23682524
2-[ethyl-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]amino]ethyl acetate
CID 66880111
CID 59936623
CID 59936623
3-[methyl-[2-[(S)-[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]amino]propyl acetate
CID 163784308
2-(carboxymethoxy)-5-[5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]sulfonylbenzoic acid
CID 20786529

Frequently Asked Questions

What is the IUPAC name of 2-(N-[2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-5-methylbenzimidazole-1-carbonyl]anilino)ethyl acetate?
The IUPAC name of 2-(N-[2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-5-methylbenzimidazole-1-carbonyl]anilino)ethyl acetate (CID 70799138) is 2-(N-[2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-5-methylbenzimidazole-1-carbonyl]anilino)ethyl acetate.
What is the SMILES notation for 2-(N-[2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-5-methylbenzimidazole-1-carbonyl]anilino)ethyl acetate?
The canonical SMILES for 2-(N-[2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-5-methylbenzimidazole-1-carbonyl]anilino)ethyl acetate is COc1c(C)cnc(CS(=O)c2nc3cc(C)ccc3n2C(=O)N(CCOC(C)=O)c2ccccc2)c1C.
What is the InChIKey of 2-(N-[2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-5-methylbenzimidazole-1-carbonyl]anilino)ethyl acetate?
The InChIKey is KRKKSIKNLKRDDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O5S/c1-18-11-12-25-23(15-18)30-27(38(35)17-24-20(3)26(36-5)19(2)16-29-24)32(25)28(34)31(13-14-37-21(4)33)22-9-7-6-8-10-22/h6-12,15-16H,13-14,17H2,1-5H3.
What are the key properties of 2-(N-[2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-5-methylbenzimidazole-1-carbonyl]anilino)ethyl acetate?
2-(N-[2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-5-methylbenzimidazole-1-carbonyl]anilino)ethyl acetate has a molecular weight of 534.64 g/mol, XLogP of 4.71, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-[2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-5-methylbenzimidazole-1-carbonyl]anilino)ethyl acetate is sourced from PubChem (CID 70799138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).