dimethyl 2-[[(E)-3-(4-butoxyphenyl)-2-cyanoprop-2-enoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate

C25H26N2O6S — CID 19175234

IUPACdimethyl 2-[[(E)-3-(4-butoxyphenyl)-2-cyanoprop-2-enoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate
SMILESCCCCOc1ccc(/C=C(\C#N)C(=O)Nc2sc3c(c2C(=O)OC)C(C(=O)OC)CC3)cc1
InChIInChI=1S/C25H26N2O6S/c1-4-5-12-33-17-8-6-15(7-9-17)13-16(14-26)22(28)27-23-21(25(30)32-3)20-18(24(29)31-2)10-11-19(20)34-23/h6-9,13,18H,4-5,10-12H2,1-3H3,(H,27,28)/b16-13+
InChIKeyUHKMLXMAKPAHRN-DTQAZKPQSA-N
MW482.56 g/mol
LogP4.46
Rot. Bonds9

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

dimethyl 2-[[(E)-3-(4-butoxyphenyl)-2-cyanoprop-2-enoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate (PubChem CID 19175234) has the molecular formula C25H26N2O6S and a molecular weight of 482.56 g/mol. Its IUPAC name is dimethyl 2-[[(E)-3-(4-butoxyphenyl)-2-cyanoprop-2-enoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-[[(E)-3-(4-butoxyphenyl)-2-cyanoprop-2-enoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate
PubChem CID19175234
Molecular FormulaC25H26N2O6S
Molecular Weight482.56 g/mol
Exact Mass482.15
IUPAC Namedimethyl 2-[[(E)-3-(4-butoxyphenyl)-2-cyanoprop-2-enoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate
SMILESCCCCOc1ccc(/C=C(\C#N)C(=O)Nc2sc3c(c2C(=O)OC)C(C(=O)OC)CC3)cc1
InChIInChI=1S/C25H26N2O6S/c1-4-5-12-33-17-8-6-15(7-9-17)13-16(14-26)22(28)27-23-21(25(30)32-3)20-18(24(29)31-2)10-11-19(20)34-23/h6-9,13,18H,4-5,10-12H2,1-3H3,(H,27,28)/b16-13+
InChIKeyUHKMLXMAKPAHRN-DTQAZKPQSA-N
XLogP4.46
TPSA114.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.56
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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
(Z)-3-(4-butoxyphenyl)-2-cyano-N-cyclohexylprop-2-enamide
CID 19175534
(E)-2-cyano-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(4-propoxyphenyl)prop-2-enamide
CID 6031804
methyl 4-(4-bromophenyl)-2-[[(E)-2-cyano-3-(4-propoxyphenyl)prop-2-enoyl]amino]-5-methylthiophene-3-carboxylate
CID 19227381
methyl 2-[[(E)-2-cyano-3-(4-phenylmethoxyphenyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 18864134
2-cyano-N-cyclopentyl-3-(4-propoxyphenyl)prop-2-enamide
CID 5123323
methyl 2-[[(E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 1187354
dimethyl (4R)-2-(propanoylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate
CID 7081653
methyl 2-[[(E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoyl]amino]-4-(4-fluorophenyl)-5-methylthiophene-3-carboxylate
CID 19199823
(E)-2-cyano-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(4-ethoxyphenyl)prop-2-enamide
CID 6257074
ethyl 2-[[(E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 1182548
ethyl 2-[[2-cyano-3-(4-methoxyphenyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1154440

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[[(E)-3-(4-butoxyphenyl)-2-cyanoprop-2-enoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate?
The IUPAC name of dimethyl 2-[[(E)-3-(4-butoxyphenyl)-2-cyanoprop-2-enoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate (CID 19175234) is dimethyl 2-[[(E)-3-(4-butoxyphenyl)-2-cyanoprop-2-enoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate.
What is the SMILES notation for dimethyl 2-[[(E)-3-(4-butoxyphenyl)-2-cyanoprop-2-enoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate?
The canonical SMILES for dimethyl 2-[[(E)-3-(4-butoxyphenyl)-2-cyanoprop-2-enoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate is CCCCOc1ccc(/C=C(\C#N)C(=O)Nc2sc3c(c2C(=O)OC)C(C(=O)OC)CC3)cc1.
What is the InChIKey of dimethyl 2-[[(E)-3-(4-butoxyphenyl)-2-cyanoprop-2-enoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate?
The InChIKey is UHKMLXMAKPAHRN-DTQAZKPQSA-N. The full InChI is InChI=1S/C25H26N2O6S/c1-4-5-12-33-17-8-6-15(7-9-17)13-16(14-26)22(28)27-23-21(25(30)32-3)20-18(24(29)31-2)10-11-19(20)34-23/h6-9,13,18H,4-5,10-12H2,1-3H3,(H,27,28)/b16-13+.
What are the key properties of dimethyl 2-[[(E)-3-(4-butoxyphenyl)-2-cyanoprop-2-enoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate?
dimethyl 2-[[(E)-3-(4-butoxyphenyl)-2-cyanoprop-2-enoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate has a molecular weight of 482.56 g/mol, XLogP of 4.46, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[[(E)-3-(4-butoxyphenyl)-2-cyanoprop-2-enoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate is sourced from PubChem (CID 19175234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).