tert-butyl 2-[[2-chloro-3-[(1R)-1-[5-(5-chlorobenzimidazol-1-yl)-2-methoxycarbonylthiophen-3-yl]oxyethyl]phenoxy]methyl]morpholine-4-carboxylate

C31H33Cl2N3O7S — CID 68569507

IUPACtert-butyl 2-[[2-chloro-3-[(1R)-1-[5-(5-chlorobenzimidazol-1-yl)-2-methoxycarbonylthiophen-3-yl]oxyethyl]phenoxy]methyl]morpholine-4-carboxylate
SMILESCOC(=O)c1sc(-n2cnc3cc(Cl)ccc32)cc1O[C@H](C)c1cccc(OCC2CN(C(=O)OC(C)(C)C)CCO2)c1Cl
InChIInChI=1S/C31H33Cl2N3O7S/c1-18(42-25-14-26(44-28(25)29(37)39-5)36-17-34-22-13-19(32)9-10-23(22)36)21-7-6-8-24(27(21)33)41-16-20-15-35(11-12-40-20)30(38)43-31(2,3)4/h6-10,13-14,17-18,20H,11-12,15-16H2,1-5H3/t18-,20?/m1/s1
InChIKeyWLMMKGQZBDJOHI-QSVWIEALSA-N
MW662.59 g/mol
LogP7.34
Rot. Bonds8

About tert-butyl 2-[[2-chloro-3-[(1R)-1-[5-(5-chlorobenzimidazol-1-yl)-2-methoxycarbonylthiophen-3-yl]oxyethyl]phenoxy]methyl]morpholine-4-carboxylate

tert-butyl 2-[[2-chloro-3-[(1R)-1-[5-(5-chlorobenzimidazol-1-yl)-2-methoxycarbonylthiophen-3-yl]oxyethyl]phenoxy]methyl]morpholine-4-carboxylate (PubChem CID 68569507) has the molecular formula C31H33Cl2N3O7S and a molecular weight of 662.59 g/mol. Its IUPAC name is tert-butyl 2-[[2-chloro-3-[(1R)-1-[5-(5-chlorobenzimidazol-1-yl)-2-methoxycarbonylthiophen-3-yl]oxyethyl]phenoxy]methyl]morpholine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[2-chloro-3-[(1R)-1-[5-(5-chlorobenzimidazol-1-yl)-2-methoxycarbonylthiophen-3-yl]oxyethyl]phenoxy]methyl]morpholine-4-carboxylate
PubChem CID68569507
Molecular FormulaC31H33Cl2N3O7S
Molecular Weight662.59 g/mol
Exact Mass661.14
IUPAC Nametert-butyl 2-[[2-chloro-3-[(1R)-1-[5-(5-chlorobenzimidazol-1-yl)-2-methoxycarbonylthiophen-3-yl]oxyethyl]phenoxy]methyl]morpholine-4-carboxylate
SMILESCOC(=O)c1sc(-n2cnc3cc(Cl)ccc32)cc1O[C@H](C)c1cccc(OCC2CN(C(=O)OC(C)(C)C)CCO2)c1Cl
InChIInChI=1S/C31H33Cl2N3O7S/c1-18(42-25-14-26(44-28(25)29(37)39-5)36-17-34-22-13-19(32)9-10-23(22)36)21-7-6-8-24(27(21)33)41-16-20-15-35(11-12-40-20)30(38)43-31(2,3)4/h6-10,13-14,17-18,20H,11-12,15-16H2,1-5H3/t18-,20?/m1/s1
InChIKeyWLMMKGQZBDJOHI-QSVWIEALSA-N
XLogP7.34
TPSA101.35 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.59
LogP ≤ 57.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

tert-butyl 4-[2-chloro-3-[(1R)-1-[2-methoxycarbonyl-5-[5-(6-methyl-3-pyridinyl)benzimidazol-1-yl]thiophen-3-yl]oxyethyl]phenoxy]piperidine-1-carboxylate
CID 68567396
tert-butyl 4-[[2-chloro-3-[1-[5-(5,6-dimethoxy-4,5-dihydrobenzimidazol-1-yl)-2-methoxycarbonylthiophen-3-yl]oxyethyl]phenoxy]methyl]piperidine-1-carboxylate
CID 70911158
methyl 5-(6-chlorobenzimidazol-1-yl)-3-[(1R)-1-(2-chloro-3-hydroxyphenyl)ethoxy]thiophene-2-carboxylate
CID 68569985
tert-butyl 4-[3-[4-[(1R)-1-(2-chlorophenyl)ethoxy]-5-methoxycarbonylthiophen-2-yl]benzimidazol-5-yl]piperidine-1-carboxylate
CID 59821051
tert-butyl 4-[[3-[4-[(1R)-1-(2-chlorophenyl)ethoxy]-5-methoxycarbonylthiophen-2-yl]benzimidazol-5-yl]-difluoromethyl]piperidine-1-carboxylate
CID 59821065
methyl 3-[1-(2-chloro-3-hydroxyphenyl)ethoxy]-5-[5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]thiophene-2-carboxylate
CID 71147666
3-[(1R)-1-[2-chloro-3-[(1-methylpiperidin-4-yl)methoxy]phenyl]ethoxy]-5-(5,6-dimethoxybenzimidazol-1-yl)thiophene-2-carboxamide
CID 24831471
(2R)-2-tert-butyl-2-[[3-[4-[(1R)-1-(2-chlorophenyl)ethoxy]-5-methoxycarbonylthiophen-2-yl]benzimidazol-5-yl]oxymethyl]morpholine-4-carboxylic acid
CID 69120940
methyl 3-[(1R)-1-[2-chloro-3-[1-(2-fluoroethyl)piperidin-4-yl]oxyphenyl]ethoxy]-5-[5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]thiophene-2-carboxylate
CID 87500292
methyl 3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]thiophene-2-carboxylate
CID 59821142
methyl 3-[(1R)-1-[2-chloro-3-[[(2S)-pyrrolidin-2-yl]methoxy]phenyl]ethoxy]-5-[6-(methylsulfonylmethyl)benzimidazol-1-yl]thiophene-2-carboxylate
CID 68711652
methyl 5-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]imidazo[4,5-c]pyridin-1-yl]-3-[(1R)-1-(2-chlorophenyl)ethoxy]thiophene-2-carboxylate
CID 68766276

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[2-chloro-3-[(1R)-1-[5-(5-chlorobenzimidazol-1-yl)-2-methoxycarbonylthiophen-3-yl]oxyethyl]phenoxy]methyl]morpholine-4-carboxylate?
The IUPAC name of tert-butyl 2-[[2-chloro-3-[(1R)-1-[5-(5-chlorobenzimidazol-1-yl)-2-methoxycarbonylthiophen-3-yl]oxyethyl]phenoxy]methyl]morpholine-4-carboxylate (CID 68569507) is tert-butyl 2-[[2-chloro-3-[(1R)-1-[5-(5-chlorobenzimidazol-1-yl)-2-methoxycarbonylthiophen-3-yl]oxyethyl]phenoxy]methyl]morpholine-4-carboxylate.
What is the SMILES notation for tert-butyl 2-[[2-chloro-3-[(1R)-1-[5-(5-chlorobenzimidazol-1-yl)-2-methoxycarbonylthiophen-3-yl]oxyethyl]phenoxy]methyl]morpholine-4-carboxylate?
The canonical SMILES for tert-butyl 2-[[2-chloro-3-[(1R)-1-[5-(5-chlorobenzimidazol-1-yl)-2-methoxycarbonylthiophen-3-yl]oxyethyl]phenoxy]methyl]morpholine-4-carboxylate is COC(=O)c1sc(-n2cnc3cc(Cl)ccc32)cc1O[C@H](C)c1cccc(OCC2CN(C(=O)OC(C)(C)C)CCO2)c1Cl.
What is the InChIKey of tert-butyl 2-[[2-chloro-3-[(1R)-1-[5-(5-chlorobenzimidazol-1-yl)-2-methoxycarbonylthiophen-3-yl]oxyethyl]phenoxy]methyl]morpholine-4-carboxylate?
The InChIKey is WLMMKGQZBDJOHI-QSVWIEALSA-N. The full InChI is InChI=1S/C31H33Cl2N3O7S/c1-18(42-25-14-26(44-28(25)29(37)39-5)36-17-34-22-13-19(32)9-10-23(22)36)21-7-6-8-24(27(21)33)41-16-20-15-35(11-12-40-20)30(38)43-31(2,3)4/h6-10,13-14,17-18,20H,11-12,15-16H2,1-5H3/t18-,20?/m1/s1.
What are the key properties of tert-butyl 2-[[2-chloro-3-[(1R)-1-[5-(5-chlorobenzimidazol-1-yl)-2-methoxycarbonylthiophen-3-yl]oxyethyl]phenoxy]methyl]morpholine-4-carboxylate?
tert-butyl 2-[[2-chloro-3-[(1R)-1-[5-(5-chlorobenzimidazol-1-yl)-2-methoxycarbonylthiophen-3-yl]oxyethyl]phenoxy]methyl]morpholine-4-carboxylate has a molecular weight of 662.59 g/mol, XLogP of 7.34, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[2-chloro-3-[(1R)-1-[5-(5-chlorobenzimidazol-1-yl)-2-methoxycarbonylthiophen-3-yl]oxyethyl]phenoxy]methyl]morpholine-4-carboxylate is sourced from PubChem (CID 68569507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).