methyl 2-[[2-[2-(1H-benzimidazol-2-yl)benzoyl]oxyacetyl]amino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C30H31N3O5S — CID 23943702

IUPACmethyl 2-[[2-[2-(1H-benzimidazol-2-yl)benzoyl]oxyacetyl]amino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)COC(=O)c2ccccc2-c2nc3ccccc3[nH]2)sc2c1CCC(C(C)(C)C)C2
InChIInChI=1S/C30H31N3O5S/c1-30(2,3)17-13-14-20-23(15-17)39-27(25(20)29(36)37-4)33-24(34)16-38-28(35)19-10-6-5-9-18(19)26-31-21-11-7-8-12-22(21)32-26/h5-12,17H,13-16H2,1-4H3,(H,31,32)(H,33,34)
InChIKeyHKZYAUBFEMZQIO-UHFFFAOYSA-N
MW545.66 g/mol
LogP6.02
Rot. Bonds6

About methyl 2-[[2-[2-(1H-benzimidazol-2-yl)benzoyl]oxyacetyl]amino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

methyl 2-[[2-[2-(1H-benzimidazol-2-yl)benzoyl]oxyacetyl]amino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 23943702) has the molecular formula C30H31N3O5S and a molecular weight of 545.66 g/mol. Its IUPAC name is methyl 2-[[2-[2-(1H-benzimidazol-2-yl)benzoyl]oxyacetyl]amino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-[2-(1H-benzimidazol-2-yl)benzoyl]oxyacetyl]amino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID23943702
Molecular FormulaC30H31N3O5S
Molecular Weight545.66 g/mol
Exact Mass545.20
IUPAC Namemethyl 2-[[2-[2-(1H-benzimidazol-2-yl)benzoyl]oxyacetyl]amino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)COC(=O)c2ccccc2-c2nc3ccccc3[nH]2)sc2c1CCC(C(C)(C)C)C2
InChIInChI=1S/C30H31N3O5S/c1-30(2,3)17-13-14-20-23(15-17)39-27(25(20)29(36)37-4)33-24(34)16-38-28(35)19-10-6-5-9-18(19)26-31-21-11-7-8-12-22(21)32-26/h5-12,17H,13-16H2,1-4H3,(H,31,32)(H,33,34)
InChIKeyHKZYAUBFEMZQIO-UHFFFAOYSA-N
XLogP6.02
TPSA110.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.66
LogP ≤ 56.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 2-[[2-[2-(1H-benzimidazol-2-yl)benzoyl]oxyacetyl]amino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 2-[2-[2-(1H-benzimidazol-2-yl)benzoyl]oxypropanoylamino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 23860289
methyl 2-[(2-aminoacetyl)amino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 82034070
methyl 2-[[2-(2-bromophenoxy)acetyl]amino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5000136
[1-[(6-tert-butyl-3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl] 2-phenyl-3H-benzimidazole-5-carboxylate
CID 23999869
methyl 6-tert-butyl-2-[[2-(4-propan-2-ylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4991381
[2-[[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 2-fluorobenzoate
CID 40578441
[2-[(3-methoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] quinoline-2-carboxylate
CID 16540444
[2-[(3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-phenyl-3H-benzimidazole-5-carboxylate
CID 23802779
[2-[(6-tert-butyl-3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-propyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
CID 23859934
[1-[(6-tert-butyl-3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl] 2-phenyl-3H-benzimidazole-5-carboxylate
CID 23944056
ethyl 6-tert-butyl-2-[[2-(4-phenylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3522003
[2-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-phenyl-3H-benzimidazole-5-carboxylate
CID 23915776

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[2-(1H-benzimidazol-2-yl)benzoyl]oxyacetyl]amino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of methyl 2-[[2-[2-(1H-benzimidazol-2-yl)benzoyl]oxyacetyl]amino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 23943702) is methyl 2-[[2-[2-(1H-benzimidazol-2-yl)benzoyl]oxyacetyl]amino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[2-[2-(1H-benzimidazol-2-yl)benzoyl]oxyacetyl]amino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[2-[2-(1H-benzimidazol-2-yl)benzoyl]oxyacetyl]amino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is COC(=O)c1c(NC(=O)COC(=O)c2ccccc2-c2nc3ccccc3[nH]2)sc2c1CCC(C(C)(C)C)C2.
What is the InChIKey of methyl 2-[[2-[2-(1H-benzimidazol-2-yl)benzoyl]oxyacetyl]amino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is HKZYAUBFEMZQIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N3O5S/c1-30(2,3)17-13-14-20-23(15-17)39-27(25(20)29(36)37-4)33-24(34)16-38-28(35)19-10-6-5-9-18(19)26-31-21-11-7-8-12-22(21)32-26/h5-12,17H,13-16H2,1-4H3,(H,31,32)(H,33,34).
What are the key properties of methyl 2-[[2-[2-(1H-benzimidazol-2-yl)benzoyl]oxyacetyl]amino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
methyl 2-[[2-[2-(1H-benzimidazol-2-yl)benzoyl]oxyacetyl]amino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 545.66 g/mol, XLogP of 6.02, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[2-(1H-benzimidazol-2-yl)benzoyl]oxyacetyl]amino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 23943702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).