methyl 2-[[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C20H21N3O4S — CID 55500679

IUPACmethyl 2-[[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)Cn2c(=O)n(C)c3ccccc32)sc2c1CCCC2
InChIInChI=1S/C20H21N3O4S/c1-22-13-8-4-5-9-14(13)23(20(22)26)11-16(24)21-18-17(19(25)27-2)12-7-3-6-10-15(12)28-18/h4-5,8-9H,3,6-7,10-11H2,1-2H3,(H,21,24)
InChIKeyOJCBQWJXSVYXIY-UHFFFAOYSA-N
MW399.47 g/mol
LogP2.71
Rot. Bonds4

About methyl 2-[[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

methyl 2-[[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 55500679) has the molecular formula C20H21N3O4S and a molecular weight of 399.47 g/mol. Its IUPAC name is methyl 2-[[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID55500679
Molecular FormulaC20H21N3O4S
Molecular Weight399.47 g/mol
Exact Mass399.13
IUPAC Namemethyl 2-[[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)Cn2c(=O)n(C)c3ccccc32)sc2c1CCCC2
InChIInChI=1S/C20H21N3O4S/c1-22-13-8-4-5-9-14(13)23(20(22)26)11-16(24)21-18-17(19(25)27-2)12-7-3-6-10-15(12)28-18/h4-5,8-9H,3,6-7,10-11H2,1-2H3,(H,21,24)
InChIKeyOJCBQWJXSVYXIY-UHFFFAOYSA-N
XLogP2.71
TPSA82.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 2-[[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Related Compounds

methyl 2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1308685
methyl 2-[[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 55538461
methyl 2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 22200151
methyl 2-[[4-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)carbamoyl]benzoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 3374203
methyl 2-[[2-(azepan-1-yl)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 17265547
methyl 2-[(2-pyrrolidin-1-ylacetyl)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 22197541
methyl 2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 1119547
methyl 2-[(4-benzylbenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4618224
methyl 2-(3,3-diphenylpropanoylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 4088152
methyl 2-[[2-[4-(2-methylphenyl)piperazin-1-yl]acetyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 22200612
methyl 2-[(3-methoxy-3-oxopropanoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 28637903
methyl 2-[[2-[4-(benzenesulfonyl)piperazin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4818667

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of methyl 2-[[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 55500679) is methyl 2-[[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is COC(=O)c1c(NC(=O)Cn2c(=O)n(C)c3ccccc32)sc2c1CCCC2.
What is the InChIKey of methyl 2-[[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is OJCBQWJXSVYXIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4S/c1-22-13-8-4-5-9-14(13)23(20(22)26)11-16(24)21-18-17(19(25)27-2)12-7-3-6-10-15(12)28-18/h4-5,8-9H,3,6-7,10-11H2,1-2H3,(H,21,24).
What are the key properties of methyl 2-[[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
methyl 2-[[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 399.47 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 55500679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).