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

C16H21NO5S — CID 7116103

IUPACdimethyl (4R)-2-(2,2-dimethylpropanoylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate
SMILESCOC(=O)c1c(NC(=O)C(C)(C)C)sc2c1[C@H](C(=O)OC)CC2
InChIInChI=1S/C16H21NO5S/c1-16(2,3)15(20)17-12-11(14(19)22-5)10-8(13(18)21-4)6-7-9(10)23-12/h8H,6-7H2,1-5H3,(H,17,20)/t8-/m1/s1
InChIKeyYMPUJZJKXKWHEM-MRVPVSSYSA-N
MW339.41 g/mol
LogP2.72
Rot. Bonds3

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

dimethyl (4R)-2-(2,2-dimethylpropanoylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate (PubChem CID 7116103) has the molecular formula C16H21NO5S and a molecular weight of 339.41 g/mol. Its IUPAC name is dimethyl (4R)-2-(2,2-dimethylpropanoylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl (4R)-2-(2,2-dimethylpropanoylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate
PubChem CID7116103
Molecular FormulaC16H21NO5S
Molecular Weight339.41 g/mol
Exact Mass339.11
IUPAC Namedimethyl (4R)-2-(2,2-dimethylpropanoylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate
SMILESCOC(=O)c1c(NC(=O)C(C)(C)C)sc2c1[C@H](C(=O)OC)CC2
InChIInChI=1S/C16H21NO5S/c1-16(2,3)15(20)17-12-11(14(19)22-5)10-8(13(18)21-4)6-7-9(10)23-12/h8H,6-7H2,1-5H3,(H,17,20)/t8-/m1/s1
InChIKeyYMPUJZJKXKWHEM-MRVPVSSYSA-N
XLogP2.72
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.41
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze dimethyl (4R)-2-(2,2-dimethylpropanoylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate with MolForge

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Related Compounds

dimethyl (4S)-2-(2,2-dimethylpropanoylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate
CID 7116104
dimethyl (4R)-2-(propanoylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate
CID 7081653
dimethyl (4S)-2-[(4-tert-butylbenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate
CID 1189218
dimethyl (4R)-2-(cyclohexanecarbonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate
CID 1078359
dimethyl 2-[(2,2-dichloroacetyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate
CID 2789251
dimethyl 2-[(2-methoxyacetyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate
CID 2955547
dimethyl 2-[(4-methylbenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate
CID 19166062
dimethyl 2-(furan-2-carbonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate
CID 2787417
dimethyl 2-[(3-chlorobenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate
CID 2789255
dimethyl 2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate
CID 19177197
dimethyl (4S)-2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate
CID 1191380
dimethyl 2-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate
CID 19173983

Frequently Asked Questions

What is the IUPAC name of dimethyl (4R)-2-(2,2-dimethylpropanoylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate?
The IUPAC name of dimethyl (4R)-2-(2,2-dimethylpropanoylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate (CID 7116103) is dimethyl (4R)-2-(2,2-dimethylpropanoylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate.
What is the SMILES notation for dimethyl (4R)-2-(2,2-dimethylpropanoylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate?
The canonical SMILES for dimethyl (4R)-2-(2,2-dimethylpropanoylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate is COC(=O)c1c(NC(=O)C(C)(C)C)sc2c1[C@H](C(=O)OC)CC2.
What is the InChIKey of dimethyl (4R)-2-(2,2-dimethylpropanoylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate?
The InChIKey is YMPUJZJKXKWHEM-MRVPVSSYSA-N. The full InChI is InChI=1S/C16H21NO5S/c1-16(2,3)15(20)17-12-11(14(19)22-5)10-8(13(18)21-4)6-7-9(10)23-12/h8H,6-7H2,1-5H3,(H,17,20)/t8-/m1/s1.
What are the key properties of dimethyl (4R)-2-(2,2-dimethylpropanoylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate?
dimethyl (4R)-2-(2,2-dimethylpropanoylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate has a molecular weight of 339.41 g/mol, XLogP of 2.72, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (4R)-2-(2,2-dimethylpropanoylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate is sourced from PubChem (CID 7116103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).