methyl 2-[[2-[2-(benzimidazol-1-yl)acetyl]oxyacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate

C22H23N3O5S — CID 2395684

IUPACmethyl 2-[[2-[2-(benzimidazol-1-yl)acetyl]oxyacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)COC(=O)Cn2cnc3ccccc32)sc2c1CCCCC2
InChIInChI=1S/C22H23N3O5S/c1-29-22(28)20-14-7-3-2-4-10-17(14)31-21(20)24-18(26)12-30-19(27)11-25-13-23-15-8-5-6-9-16(15)25/h5-6,8-9,13H,2-4,7,10-12H2,1H3,(H,24,26)
InChIKeyOLQXUNZUAPSCLW-UHFFFAOYSA-N
MW441.51 g/mol
LogP3.34
Rot. Bonds6

About methyl 2-[[2-[2-(benzimidazol-1-yl)acetyl]oxyacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate

methyl 2-[[2-[2-(benzimidazol-1-yl)acetyl]oxyacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate (PubChem CID 2395684) has the molecular formula C22H23N3O5S and a molecular weight of 441.51 g/mol. Its IUPAC name is methyl 2-[[2-[2-(benzimidazol-1-yl)acetyl]oxyacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-[2-(benzimidazol-1-yl)acetyl]oxyacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
PubChem CID2395684
Molecular FormulaC22H23N3O5S
Molecular Weight441.51 g/mol
Exact Mass441.14
IUPAC Namemethyl 2-[[2-[2-(benzimidazol-1-yl)acetyl]oxyacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)COC(=O)Cn2cnc3ccccc32)sc2c1CCCCC2
InChIInChI=1S/C22H23N3O5S/c1-29-22(28)20-14-7-3-2-4-10-17(14)31-21(20)24-18(26)12-30-19(27)11-25-13-23-15-8-5-6-9-16(15)25/h5-6,8-9,13H,2-4,7,10-12H2,1H3,(H,24,26)
InChIKeyOLQXUNZUAPSCLW-UHFFFAOYSA-N
XLogP3.34
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.51
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 2-[[2-[2-(benzimidazol-1-yl)acetyl]oxyacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate with MolForge

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Related Compounds

methyl 2-[[2-[2-(benzimidazol-1-yl)acetyl]oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 2476016
methyl 2-[[2-[2-[2-(trifluoromethyl)benzimidazol-1-yl]acetyl]oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 5113790
methyl 2-[[2-[2-(2-methylphenoxy)acetyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 8704786
methyl 2-[[2-(3-phenylpropanoyloxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7958079
[2-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 2-(benzimidazol-1-yl)acetate
CID 2408720
methyl 2-[[2-(2-hydroxybenzoyl)oxyacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 2429905
methyl 2-[[2-(4-hydroxybenzoyl)oxyacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 2367057
methyl 2-[[2-(3-phenylpropanoyloxy)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 2370458
ethyl 2-[[2-[3-(4-oxoquinazolin-3-yl)propanoyloxy]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 33357435
[2-[(3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 3H-benzimidazole-5-carboxylate
CID 23859936
methyl 2-[[2-(2-carbamoylphenoxy)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 17391419
methyl 2-[(2-pyridin-2-ylsulfanylacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 8813197

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[2-(benzimidazol-1-yl)acetyl]oxyacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
The IUPAC name of methyl 2-[[2-[2-(benzimidazol-1-yl)acetyl]oxyacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate (CID 2395684) is methyl 2-[[2-[2-(benzimidazol-1-yl)acetyl]oxyacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[2-[2-(benzimidazol-1-yl)acetyl]oxyacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[2-[2-(benzimidazol-1-yl)acetyl]oxyacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate is COC(=O)c1c(NC(=O)COC(=O)Cn2cnc3ccccc32)sc2c1CCCCC2.
What is the InChIKey of methyl 2-[[2-[2-(benzimidazol-1-yl)acetyl]oxyacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
The InChIKey is OLQXUNZUAPSCLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O5S/c1-29-22(28)20-14-7-3-2-4-10-17(14)31-21(20)24-18(26)12-30-19(27)11-25-13-23-15-8-5-6-9-16(15)25/h5-6,8-9,13H,2-4,7,10-12H2,1H3,(H,24,26).
What are the key properties of methyl 2-[[2-[2-(benzimidazol-1-yl)acetyl]oxyacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
methyl 2-[[2-[2-(benzimidazol-1-yl)acetyl]oxyacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate has a molecular weight of 441.51 g/mol, XLogP of 3.34, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[2-(benzimidazol-1-yl)acetyl]oxyacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate is sourced from PubChem (CID 2395684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).