dimethyl 3-methyl-5-[[2-(2-methylbenzimidazol-1-yl)acetyl]amino]thiophene-2,4-dicarboxylate

C19H19N3O5S — CID 7755576

IUPACdimethyl 3-methyl-5-[[2-(2-methylbenzimidazol-1-yl)acetyl]amino]thiophene-2,4-dicarboxylate
SMILESCOC(=O)c1sc(NC(=O)Cn2c(C)nc3ccccc32)c(C(=O)OC)c1C
InChIInChI=1S/C19H19N3O5S/c1-10-15(18(24)26-3)17(28-16(10)19(25)27-4)21-14(23)9-22-11(2)20-12-7-5-6-8-13(12)22/h5-8H,9H2,1-4H3,(H,21,23)
InChIKeyQRSNCKMICPZVEH-UHFFFAOYSA-N
MW401.44 g/mol
LogP2.93
Rot. Bonds5

About dimethyl 3-methyl-5-[[2-(2-methylbenzimidazol-1-yl)acetyl]amino]thiophene-2,4-dicarboxylate

dimethyl 3-methyl-5-[[2-(2-methylbenzimidazol-1-yl)acetyl]amino]thiophene-2,4-dicarboxylate (PubChem CID 7755576) has the molecular formula C19H19N3O5S and a molecular weight of 401.44 g/mol. Its IUPAC name is dimethyl 3-methyl-5-[[2-(2-methylbenzimidazol-1-yl)acetyl]amino]thiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-methyl-5-[[2-(2-methylbenzimidazol-1-yl)acetyl]amino]thiophene-2,4-dicarboxylate
PubChem CID7755576
Molecular FormulaC19H19N3O5S
Molecular Weight401.44 g/mol
Exact Mass401.10
IUPAC Namedimethyl 3-methyl-5-[[2-(2-methylbenzimidazol-1-yl)acetyl]amino]thiophene-2,4-dicarboxylate
SMILESCOC(=O)c1sc(NC(=O)Cn2c(C)nc3ccccc32)c(C(=O)OC)c1C
InChIInChI=1S/C19H19N3O5S/c1-10-15(18(24)26-3)17(28-16(10)19(25)27-4)21-14(23)9-22-11(2)20-12-7-5-6-8-13(12)22/h5-8H,9H2,1-4H3,(H,21,23)
InChIKeyQRSNCKMICPZVEH-UHFFFAOYSA-N
XLogP2.93
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.44
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

4-O-ethyl 2-O-methyl 5-[[2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylacetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 25390301
dimethyl 3-methyl-5-[[2-(quinoline-2-carbonyloxy)acetyl]amino]thiophene-2,4-dicarboxylate
CID 2680634
dimethyl 3-methyl-5-[[2-(4-methylquinolin-2-yl)sulfanylacetyl]amino]thiophene-2,4-dicarboxylate
CID 1045309
dimethyl 5-[[2-(4-bromopyrazol-1-yl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 19524547
N-(5-chloro-2-pyridinyl)-2-(2-methylbenzimidazol-1-yl)acetamide
CID 40688756
ethyl 4-[[2-(2-methylbenzimidazol-1-yl)acetyl]amino]benzoate
CID 40540953
N-(4-iodophenyl)-2-(2-methylbenzimidazol-1-yl)acetamide
CID 7755726
dimethyl 5-[[2-(8-methoxy-4-methyl-2-oxoquinolin-1-yl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 39768575
dimethyl 5-[[2-(2-methoxyanilino)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 9080610
methyl 2-[[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 55538461
dimethyl 5-[[2-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 2689442
2-(2-methylbenzimidazol-1-yl)acetic acid
CID 75530217

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-methyl-5-[[2-(2-methylbenzimidazol-1-yl)acetyl]amino]thiophene-2,4-dicarboxylate?
The IUPAC name of dimethyl 3-methyl-5-[[2-(2-methylbenzimidazol-1-yl)acetyl]amino]thiophene-2,4-dicarboxylate (CID 7755576) is dimethyl 3-methyl-5-[[2-(2-methylbenzimidazol-1-yl)acetyl]amino]thiophene-2,4-dicarboxylate.
What is the SMILES notation for dimethyl 3-methyl-5-[[2-(2-methylbenzimidazol-1-yl)acetyl]amino]thiophene-2,4-dicarboxylate?
The canonical SMILES for dimethyl 3-methyl-5-[[2-(2-methylbenzimidazol-1-yl)acetyl]amino]thiophene-2,4-dicarboxylate is COC(=O)c1sc(NC(=O)Cn2c(C)nc3ccccc32)c(C(=O)OC)c1C.
What is the InChIKey of dimethyl 3-methyl-5-[[2-(2-methylbenzimidazol-1-yl)acetyl]amino]thiophene-2,4-dicarboxylate?
The InChIKey is QRSNCKMICPZVEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O5S/c1-10-15(18(24)26-3)17(28-16(10)19(25)27-4)21-14(23)9-22-11(2)20-12-7-5-6-8-13(12)22/h5-8H,9H2,1-4H3,(H,21,23).
What are the key properties of dimethyl 3-methyl-5-[[2-(2-methylbenzimidazol-1-yl)acetyl]amino]thiophene-2,4-dicarboxylate?
dimethyl 3-methyl-5-[[2-(2-methylbenzimidazol-1-yl)acetyl]amino]thiophene-2,4-dicarboxylate has a molecular weight of 401.44 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-methyl-5-[[2-(2-methylbenzimidazol-1-yl)acetyl]amino]thiophene-2,4-dicarboxylate is sourced from PubChem (CID 7755576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).