7-chloro-3-[2-[2-[4-[1-[5-(3-cyclopropylpyrazin-2-yl)-2-oxo-3H-benzimidazol-1-yl]-2-methylsulfonylethyl]-2-ethoxyphenoxy]ethylsulfonyl]-1-(3-ethoxy-4-methoxyphenyl)ethyl]-1H-benzimidazol-2-one

C45H47ClN6O10S2 — CID 139305751

IUPAC7-chloro-3-[2-[2-[4-[1-[5-(3-cyclopropylpyrazin-2-yl)-2-oxo-3H-benzimidazol-1-yl]-2-methylsulfonylethyl]-2-ethoxyphenoxy]ethylsulfonyl]-1-(3-ethoxy-4-methoxyphenyl)ethyl]-1H-benzimidazol-2-one
SMILESCCOc1cc(C(CS(=O)(=O)CCOc2ccc(C(CS(C)(=O)=O)n3c(=O)[nH]c4cc(-c5nccnc5C5CC5)ccc43)cc2OCC)n2c(=O)[nH]c3c(Cl)cccc32)ccc1OC
InChIInChI=1S/C45H47ClN6O10S2/c1-5-60-39-23-29(13-16-37(39)59-3)36(52-34-9-7-8-31(46)43(34)50-45(52)54)26-64(57,58)21-20-62-38-17-14-28(24-40(38)61-6-2)35(25-63(4,55)56)51-33-15-12-30(22-32(33)49-44(51)53)42-41(27-10-11-27)47-18-19-48-42/h7-9,12-19,22-24,27,35-36H,5-6,10-11,20-21,25-26H2,1-4H3,(H,49,53)(H,50,54)
InChIKeyBXLSKKFJEATPHC-UHFFFAOYSA-N
MW931.49 g/mol
LogP6.48
Rot. Bonds19

About 7-chloro-3-[2-[2-[4-[1-[5-(3-cyclopropylpyrazin-2-yl)-2-oxo-3H-benzimidazol-1-yl]-2-methylsulfonylethyl]-2-ethoxyphenoxy]ethylsulfonyl]-1-(3-ethoxy-4-methoxyphenyl)ethyl]-1H-benzimidazol-2-one

7-chloro-3-[2-[2-[4-[1-[5-(3-cyclopropylpyrazin-2-yl)-2-oxo-3H-benzimidazol-1-yl]-2-methylsulfonylethyl]-2-ethoxyphenoxy]ethylsulfonyl]-1-(3-ethoxy-4-methoxyphenyl)ethyl]-1H-benzimidazol-2-one (PubChem CID 139305751) has the molecular formula C45H47ClN6O10S2 and a molecular weight of 931.49 g/mol. Its IUPAC name is 7-chloro-3-[2-[2-[4-[1-[5-(3-cyclopropylpyrazin-2-yl)-2-oxo-3H-benzimidazol-1-yl]-2-methylsulfonylethyl]-2-ethoxyphenoxy]ethylsulfonyl]-1-(3-ethoxy-4-methoxyphenyl)ethyl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name7-chloro-3-[2-[2-[4-[1-[5-(3-cyclopropylpyrazin-2-yl)-2-oxo-3H-benzimidazol-1-yl]-2-methylsulfonylethyl]-2-ethoxyphenoxy]ethylsulfonyl]-1-(3-ethoxy-4-methoxyphenyl)ethyl]-1H-benzimidazol-2-one
PubChem CID139305751
Molecular FormulaC45H47ClN6O10S2
Molecular Weight931.49 g/mol
Exact Mass930.25
IUPAC Name7-chloro-3-[2-[2-[4-[1-[5-(3-cyclopropylpyrazin-2-yl)-2-oxo-3H-benzimidazol-1-yl]-2-methylsulfonylethyl]-2-ethoxyphenoxy]ethylsulfonyl]-1-(3-ethoxy-4-methoxyphenyl)ethyl]-1H-benzimidazol-2-one
SMILESCCOc1cc(C(CS(=O)(=O)CCOc2ccc(C(CS(C)(=O)=O)n3c(=O)[nH]c4cc(-c5nccnc5C5CC5)ccc43)cc2OCC)n2c(=O)[nH]c3c(Cl)cccc32)ccc1OC
InChIInChI=1S/C45H47ClN6O10S2/c1-5-60-39-23-29(13-16-37(39)59-3)36(52-34-9-7-8-31(46)43(34)50-45(52)54)26-64(57,58)21-20-62-38-17-14-28(24-40(38)61-6-2)35(25-63(4,55)56)51-33-15-12-30(22-32(33)49-44(51)53)42-41(27-10-11-27)47-18-19-48-42/h7-9,12-19,22-24,27,35-36H,5-6,10-11,20-21,25-26H2,1-4H3,(H,49,53)(H,50,54)
InChIKeyBXLSKKFJEATPHC-UHFFFAOYSA-N
XLogP6.48
TPSA206.56 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds19
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500931.49
LogP ≤ 56.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Analyze 7-chloro-3-[2-[2-[4-[1-[5-(3-cyclopropylpyrazin-2-yl)-2-oxo-3H-benzimidazol-1-yl]-2-methylsulfonylethyl]-2-ethoxyphenoxy]ethylsulfonyl]-1-(3-ethoxy-4-methoxyphenyl)ethyl]-1H-benzimidazol-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-3-[2-[2-[4-[1-[5-(3-cyclopropylpyrazin-2-yl)-2-oxo-3H-benzimidazol-1-yl]-2-methylsulfonylethyl]-2-ethoxyphenoxy]ethylsulfonyl]-1-(3-ethoxy-4-methoxyphenyl)ethyl]-1H-benzimidazol-2-one?
The IUPAC name of 7-chloro-3-[2-[2-[4-[1-[5-(3-cyclopropylpyrazin-2-yl)-2-oxo-3H-benzimidazol-1-yl]-2-methylsulfonylethyl]-2-ethoxyphenoxy]ethylsulfonyl]-1-(3-ethoxy-4-methoxyphenyl)ethyl]-1H-benzimidazol-2-one (CID 139305751) is 7-chloro-3-[2-[2-[4-[1-[5-(3-cyclopropylpyrazin-2-yl)-2-oxo-3H-benzimidazol-1-yl]-2-methylsulfonylethyl]-2-ethoxyphenoxy]ethylsulfonyl]-1-(3-ethoxy-4-methoxyphenyl)ethyl]-1H-benzimidazol-2-one.
What is the SMILES notation for 7-chloro-3-[2-[2-[4-[1-[5-(3-cyclopropylpyrazin-2-yl)-2-oxo-3H-benzimidazol-1-yl]-2-methylsulfonylethyl]-2-ethoxyphenoxy]ethylsulfonyl]-1-(3-ethoxy-4-methoxyphenyl)ethyl]-1H-benzimidazol-2-one?
The canonical SMILES for 7-chloro-3-[2-[2-[4-[1-[5-(3-cyclopropylpyrazin-2-yl)-2-oxo-3H-benzimidazol-1-yl]-2-methylsulfonylethyl]-2-ethoxyphenoxy]ethylsulfonyl]-1-(3-ethoxy-4-methoxyphenyl)ethyl]-1H-benzimidazol-2-one is CCOc1cc(C(CS(=O)(=O)CCOc2ccc(C(CS(C)(=O)=O)n3c(=O)[nH]c4cc(-c5nccnc5C5CC5)ccc43)cc2OCC)n2c(=O)[nH]c3c(Cl)cccc32)ccc1OC.
What is the InChIKey of 7-chloro-3-[2-[2-[4-[1-[5-(3-cyclopropylpyrazin-2-yl)-2-oxo-3H-benzimidazol-1-yl]-2-methylsulfonylethyl]-2-ethoxyphenoxy]ethylsulfonyl]-1-(3-ethoxy-4-methoxyphenyl)ethyl]-1H-benzimidazol-2-one?
The InChIKey is BXLSKKFJEATPHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H47ClN6O10S2/c1-5-60-39-23-29(13-16-37(39)59-3)36(52-34-9-7-8-31(46)43(34)50-45(52)54)26-64(57,58)21-20-62-38-17-14-28(24-40(38)61-6-2)35(25-63(4,55)56)51-33-15-12-30(22-32(33)49-44(51)53)42-41(27-10-11-27)47-18-19-48-42/h7-9,12-19,22-24,27,35-36H,5-6,10-11,20-21,25-26H2,1-4H3,(H,49,53)(H,50,54).
What are the key properties of 7-chloro-3-[2-[2-[4-[1-[5-(3-cyclopropylpyrazin-2-yl)-2-oxo-3H-benzimidazol-1-yl]-2-methylsulfonylethyl]-2-ethoxyphenoxy]ethylsulfonyl]-1-(3-ethoxy-4-methoxyphenyl)ethyl]-1H-benzimidazol-2-one?
7-chloro-3-[2-[2-[4-[1-[5-(3-cyclopropylpyrazin-2-yl)-2-oxo-3H-benzimidazol-1-yl]-2-methylsulfonylethyl]-2-ethoxyphenoxy]ethylsulfonyl]-1-(3-ethoxy-4-methoxyphenyl)ethyl]-1H-benzimidazol-2-one has a molecular weight of 931.49 g/mol, XLogP of 6.48, 19 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3-[2-[2-[4-[1-[5-(3-cyclopropylpyrazin-2-yl)-2-oxo-3H-benzimidazol-1-yl]-2-methylsulfonylethyl]-2-ethoxyphenoxy]ethylsulfonyl]-1-(3-ethoxy-4-methoxyphenyl)ethyl]-1H-benzimidazol-2-one is sourced from PubChem (CID 139305751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).