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

C22H25NO5S — CID 1189218

IUPACdimethyl (4S)-2-[(4-tert-butylbenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate
SMILESCOC(=O)c1c(NC(=O)c2ccc(C(C)(C)C)cc2)sc2c1[C@@H](C(=O)OC)CC2
InChIInChI=1S/C22H25NO5S/c1-22(2,3)13-8-6-12(7-9-13)18(24)23-19-17(21(26)28-5)16-14(20(25)27-4)10-11-15(16)29-19/h6-9,14H,10-11H2,1-5H3,(H,23,24)/t14-/m0/s1
InChIKeyYIDMVVWZYUWTHP-AWEZNQCLSA-N
MW415.51 g/mol
LogP4.29
Rot. Bonds4

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

dimethyl (4S)-2-[(4-tert-butylbenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate (PubChem CID 1189218) has the molecular formula C22H25NO5S and a molecular weight of 415.51 g/mol. Its IUPAC name is dimethyl (4S)-2-[(4-tert-butylbenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl (4S)-2-[(4-tert-butylbenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate
PubChem CID1189218
Molecular FormulaC22H25NO5S
Molecular Weight415.51 g/mol
Exact Mass415.15
IUPAC Namedimethyl (4S)-2-[(4-tert-butylbenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate
SMILESCOC(=O)c1c(NC(=O)c2ccc(C(C)(C)C)cc2)sc2c1[C@@H](C(=O)OC)CC2
InChIInChI=1S/C22H25NO5S/c1-22(2,3)13-8-6-12(7-9-13)18(24)23-19-17(21(26)28-5)16-14(20(25)27-4)10-11-15(16)29-19/h6-9,14H,10-11H2,1-5H3,(H,23,24)/t14-/m0/s1
InChIKeyYIDMVVWZYUWTHP-AWEZNQCLSA-N
XLogP4.29
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.51
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze dimethyl (4S)-2-[(4-tert-butylbenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate with MolForge

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Related Compounds

dimethyl 2-[(4-methylbenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate
CID 19166062
dimethyl 2-[(3-chlorobenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate
CID 2789255
dimethyl (4R)-2-(2,2-dimethylpropanoylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate
CID 7116103
dimethyl (4S)-2-(2,2-dimethylpropanoylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate
CID 7116104
dimethyl 2-(furan-2-carbonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate
CID 2787417
dimethyl 2-[(2,2-dichloroacetyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate
CID 2789251
dimethyl (4R)-2-(propanoylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate
CID 7081653
dimethyl (4R)-2-(cyclohexanecarbonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate
CID 1078359
dimethyl 2-[(2-methoxyacetyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate
CID 2955547
dimethyl 2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate
CID 19177197
dimethyl (4R)-2-[(2-bromo-3,4,5-trimethoxybenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate
CID 1183901
dimethyl (4S)-2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate
CID 1191380

Frequently Asked Questions

What is the IUPAC name of dimethyl (4S)-2-[(4-tert-butylbenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate?
The IUPAC name of dimethyl (4S)-2-[(4-tert-butylbenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate (CID 1189218) is dimethyl (4S)-2-[(4-tert-butylbenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate.
What is the SMILES notation for dimethyl (4S)-2-[(4-tert-butylbenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate?
The canonical SMILES for dimethyl (4S)-2-[(4-tert-butylbenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate is COC(=O)c1c(NC(=O)c2ccc(C(C)(C)C)cc2)sc2c1[C@@H](C(=O)OC)CC2.
What is the InChIKey of dimethyl (4S)-2-[(4-tert-butylbenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate?
The InChIKey is YIDMVVWZYUWTHP-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H25NO5S/c1-22(2,3)13-8-6-12(7-9-13)18(24)23-19-17(21(26)28-5)16-14(20(25)27-4)10-11-15(16)29-19/h6-9,14H,10-11H2,1-5H3,(H,23,24)/t14-/m0/s1.
What are the key properties of dimethyl (4S)-2-[(4-tert-butylbenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate?
dimethyl (4S)-2-[(4-tert-butylbenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate has a molecular weight of 415.51 g/mol, XLogP of 4.29, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (4S)-2-[(4-tert-butylbenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate is sourced from PubChem (CID 1189218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).