dimethyl 2-[(2-phenylacetyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate

C19H19NO5S — CID 2789253

IUPACdimethyl 2-[(2-phenylacetyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate
SMILESCOC(=O)c1c(NC(=O)Cc2ccccc2)sc2c1C(C(=O)OC)CC2
InChIInChI=1S/C19H19NO5S/c1-24-18(22)12-8-9-13-15(12)16(19(23)25-2)17(26-13)20-14(21)10-11-6-4-3-5-7-11/h3-7,12H,8-10H2,1-2H3,(H,20,21)
InChIKeyQMSVQYZNCHDRAP-UHFFFAOYSA-N
MW373.43 g/mol
LogP2.92
Rot. Bonds5

About dimethyl 2-[(2-phenylacetyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate

dimethyl 2-[(2-phenylacetyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate (PubChem CID 2789253) has the molecular formula C19H19NO5S and a molecular weight of 373.43 g/mol. Its IUPAC name is dimethyl 2-[(2-phenylacetyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-[(2-phenylacetyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate
PubChem CID2789253
Molecular FormulaC19H19NO5S
Molecular Weight373.43 g/mol
Exact Mass373.10
IUPAC Namedimethyl 2-[(2-phenylacetyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate
SMILESCOC(=O)c1c(NC(=O)Cc2ccccc2)sc2c1C(C(=O)OC)CC2
InChIInChI=1S/C19H19NO5S/c1-24-18(22)12-8-9-13-15(12)16(19(23)25-2)17(26-13)20-14(21)10-11-6-4-3-5-7-11/h3-7,12H,8-10H2,1-2H3,(H,20,21)
InChIKeyQMSVQYZNCHDRAP-UHFFFAOYSA-N
XLogP2.92
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.43
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Ethyl 4,5,6,7-tetrahydro-2-((2-phenylacetyl)amino)benzo(b)thiophene-3-carboxylate
CID 40409
Benzo(b)thiophene-3-carboxylic acid, 4,5,6,7-tetrahydro-2-((1-oxo-3-phenyl-2-propenyl)amino)-,ethyl ester
CID 1098719
Methyl 2-benzamido-5-carbamoyl-4-methylthiophene-3-carboxylate
CID 841141
methyl 2-(acetylamino)-4-methyl-5-(N-phenylcarbamoyl)thiophene-3-carboxylate
CID 846267
dimethyl 2-[(dichloroacetyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate
CID 2789251
Methyl 4-(3-methylphenyl)-2-[(tetrahydro-2-furanylcarbonyl)amino]-3-thiophenecarboxylate
CID 2971567
2-[(E)-(3-Phenyl-acryloyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid
CID 5424189
5-[(3-Ethoxycarbonyl-4-thiophen-2-yl-2-thiophenyl)amino]-5-oxopentanoic acid
CID 661072
4-{[4-(4-Isopropylphenyl)-3-(methoxycarbonyl)-5-methyl-2-thienyl]amino}-4-oxo-2-butenoic acid
CID 1002798
Ethyl 5-(aminocarbonyl)-4-methyl-2-{[phenyl(phenylthio)acetyl]amino}-3-thiophenecarboxylate
CID 2933309
Methyl 5-carbamoyl-4-methyl-2-(2-phenylbutanoylamino)thiophene-3-carboxylate
CID 2971587
Methyl 2-(cyclopropanecarbonylamino)-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate
CID 1023160

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(2-phenylacetyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate?
The IUPAC name of dimethyl 2-[(2-phenylacetyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate (CID 2789253) is dimethyl 2-[(2-phenylacetyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate.
What is the SMILES notation for dimethyl 2-[(2-phenylacetyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate?
The canonical SMILES for dimethyl 2-[(2-phenylacetyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate is COC(=O)c1c(NC(=O)Cc2ccccc2)sc2c1C(C(=O)OC)CC2.
What is the InChIKey of dimethyl 2-[(2-phenylacetyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate?
The InChIKey is QMSVQYZNCHDRAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO5S/c1-24-18(22)12-8-9-13-15(12)16(19(23)25-2)17(26-13)20-14(21)10-11-6-4-3-5-7-11/h3-7,12H,8-10H2,1-2H3,(H,20,21).
What are the key properties of dimethyl 2-[(2-phenylacetyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate?
dimethyl 2-[(2-phenylacetyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate has a molecular weight of 373.43 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(2-phenylacetyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate is sourced from PubChem (CID 2789253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).