dimethyl (4R)-2-[[(E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate

C24H24N2O5S — CID 1186629

IUPACdimethyl (4R)-2-[[(E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate
SMILESCOC(=O)c1c(NC(=O)/C(C#N)=C/c2ccc(C(C)C)cc2)sc2c1[C@H](C(=O)OC)CC2
InChIInChI=1S/C24H24N2O5S/c1-13(2)15-7-5-14(6-8-15)11-16(12-25)21(27)26-22-20(24(29)31-4)19-17(23(28)30-3)9-10-18(19)32-22/h5-8,11,13,17H,9-10H2,1-4H3,(H,26,27)/b16-11+/t17-/m1/s1
InChIKeySPPUQVRBYLNROD-ABPVARSCSA-N
MW452.53 g/mol
LogP4.41
Rot. Bonds6

About dimethyl (4R)-2-[[(E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate

dimethyl (4R)-2-[[(E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate (PubChem CID 1186629) has the molecular formula C24H24N2O5S and a molecular weight of 452.53 g/mol. Its IUPAC name is dimethyl (4R)-2-[[(E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl (4R)-2-[[(E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate
PubChem CID1186629
Molecular FormulaC24H24N2O5S
Molecular Weight452.53 g/mol
Exact Mass452.14
IUPAC Namedimethyl (4R)-2-[[(E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate
SMILESCOC(=O)c1c(NC(=O)/C(C#N)=C/c2ccc(C(C)C)cc2)sc2c1[C@H](C(=O)OC)CC2
InChIInChI=1S/C24H24N2O5S/c1-13(2)15-7-5-14(6-8-15)11-16(12-25)21(27)26-22-20(24(29)31-4)19-17(23(28)30-3)9-10-18(19)32-22/h5-8,11,13,17H,9-10H2,1-4H3,(H,26,27)/b16-11+/t17-/m1/s1
InChIKeySPPUQVRBYLNROD-ABPVARSCSA-N
XLogP4.41
TPSA105.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.53
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

dimethyl 2-[[(E)-3-(4-butoxyphenyl)-2-cyanoprop-2-enoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate
CID 19175234
2-cyano-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 2790452
dimethyl 2-(furan-2-carbonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate
CID 2787417
methyl 2-[[(Z)-2-cyano-3-phenylprop-2-enoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 11947566
(Z)-2-cyano-N-cyclopentyl-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 7258087
dimethyl 2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate
CID 19177197
dimethyl 2-[(4-methylbenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate
CID 19166062
methyl 2-[(2-cyano-3-pyridin-4-ylprop-2-enoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 53457567
dimethyl 2-[(2,2-dichloroacetyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate
CID 2789251
dimethyl (4S)-2-[(4-tert-butylbenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate
CID 1189218
methyl 2-[[(E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 1187354
(E)-2-cyano-N,3-bis(4-propan-2-ylphenyl)prop-2-enamide
CID 730579

Frequently Asked Questions

What is the IUPAC name of dimethyl (4R)-2-[[(E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate?
The IUPAC name of dimethyl (4R)-2-[[(E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate (CID 1186629) is dimethyl (4R)-2-[[(E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate.
What is the SMILES notation for dimethyl (4R)-2-[[(E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate?
The canonical SMILES for dimethyl (4R)-2-[[(E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate is COC(=O)c1c(NC(=O)/C(C#N)=C/c2ccc(C(C)C)cc2)sc2c1[C@H](C(=O)OC)CC2.
What is the InChIKey of dimethyl (4R)-2-[[(E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate?
The InChIKey is SPPUQVRBYLNROD-ABPVARSCSA-N. The full InChI is InChI=1S/C24H24N2O5S/c1-13(2)15-7-5-14(6-8-15)11-16(12-25)21(27)26-22-20(24(29)31-4)19-17(23(28)30-3)9-10-18(19)32-22/h5-8,11,13,17H,9-10H2,1-4H3,(H,26,27)/b16-11+/t17-/m1/s1.
What are the key properties of dimethyl (4R)-2-[[(E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate?
dimethyl (4R)-2-[[(E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate has a molecular weight of 452.53 g/mol, XLogP of 4.41, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (4R)-2-[[(E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate is sourced from PubChem (CID 1186629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).