ethyl 2-[[(2Z)-2-cyano-2-[(5Z)-5-[(5-methylfuran-2-yl)methylidene]-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C30H27N3O5S2 — CID 98045024

IUPACethyl 2-[[(2Z)-2-cyano-2-[(5Z)-5-[(5-methylfuran-2-yl)methylidene]-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)/C(C#N)=c2\s/c(=C\c3ccc(C)o3)c(=O)n2-c2ccc(C)cc2)sc2c1CCCC2
InChIInChI=1S/C30H27N3O5S2/c1-4-37-30(36)25-21-7-5-6-8-23(21)39-27(25)32-26(34)22(16-31)29-33(19-12-9-17(2)10-13-19)28(35)24(40-29)15-20-14-11-18(3)38-20/h9-15H,4-8H2,1-3H3,(H,32,34)/b24-15-,29-22-
InChIKeyAWZOESRFRAVCBX-QOGWZGNGSA-N
MW573.70 g/mol
LogP4.37
Rot. Bonds6

About ethyl 2-[[(2Z)-2-cyano-2-[(5Z)-5-[(5-methylfuran-2-yl)methylidene]-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 2-[[(2Z)-2-cyano-2-[(5Z)-5-[(5-methylfuran-2-yl)methylidene]-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 98045024) has the molecular formula C30H27N3O5S2 and a molecular weight of 573.70 g/mol. Its IUPAC name is ethyl 2-[[(2Z)-2-cyano-2-[(5Z)-5-[(5-methylfuran-2-yl)methylidene]-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[(2Z)-2-cyano-2-[(5Z)-5-[(5-methylfuran-2-yl)methylidene]-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID98045024
Molecular FormulaC30H27N3O5S2
Molecular Weight573.70 g/mol
Exact Mass573.14
IUPAC Nameethyl 2-[[(2Z)-2-cyano-2-[(5Z)-5-[(5-methylfuran-2-yl)methylidene]-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)/C(C#N)=c2\s/c(=C\c3ccc(C)o3)c(=O)n2-c2ccc(C)cc2)sc2c1CCCC2
InChIInChI=1S/C30H27N3O5S2/c1-4-37-30(36)25-21-7-5-6-8-23(21)39-27(25)32-26(34)22(16-31)29-33(19-12-9-17(2)10-13-19)28(35)24(40-29)15-20-14-11-18(3)38-20/h9-15H,4-8H2,1-3H3,(H,32,34)/b24-15-,29-22-
InChIKeyAWZOESRFRAVCBX-QOGWZGNGSA-N
XLogP4.37
TPSA114.33 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.70
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 2-[[(2Z)-2-cyano-2-[(5Z)-5-[(5-methylfuran-2-yl)methylidene]-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-[[(2Z)-2-cyano-2-[(5Z)-3-(2-ethoxyphenyl)-5-[(2-ethoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 99709488
ethyl 2-[[2-[(2E)-2-[(5-methylfuran-2-yl)methylidene]hydrazinyl]-2-oxoacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 6146459
ethyl 2-[3-(5-methylfuran-2-yl)prop-2-enoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 5056225
ethyl 2-[[(2Z)-2-cyano-2-[4-(4-methylphenyl)-3-phenyl-1,3-thiazol-2-ylidene]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 53483317
ethyl 2-[[(Z)-2-cyano-3-(5-piperidin-1-ylfuran-2-yl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19131433
ethyl 2-[[(E)-2-cyano-3-[1-(4-ethoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 21382240
ethyl 2-[[3-[5-(4-bromophenyl)furan-2-yl]-2-cyanoprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3113839
ethyl 2-[[(E)-3-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-cyanoprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 21382113
ethyl 2-[[2-[(2Z)-2-[(4-methylphenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 6023081
ethyl 2-[[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 832939
2-[[(2E)-2-cyano-2-[(4E)-4-[(4-methoxyphenyl)methylidene]-5-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 46886558
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 ethyl 2-[[(2Z)-2-cyano-2-[(5Z)-5-[(5-methylfuran-2-yl)methylidene]-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[(2Z)-2-cyano-2-[(5Z)-5-[(5-methylfuran-2-yl)methylidene]-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 98045024) is ethyl 2-[[(2Z)-2-cyano-2-[(5Z)-5-[(5-methylfuran-2-yl)methylidene]-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[(2Z)-2-cyano-2-[(5Z)-5-[(5-methylfuran-2-yl)methylidene]-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[(2Z)-2-cyano-2-[(5Z)-5-[(5-methylfuran-2-yl)methylidene]-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)/C(C#N)=c2\s/c(=C\c3ccc(C)o3)c(=O)n2-c2ccc(C)cc2)sc2c1CCCC2.
What is the InChIKey of ethyl 2-[[(2Z)-2-cyano-2-[(5Z)-5-[(5-methylfuran-2-yl)methylidene]-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is AWZOESRFRAVCBX-QOGWZGNGSA-N. The full InChI is InChI=1S/C30H27N3O5S2/c1-4-37-30(36)25-21-7-5-6-8-23(21)39-27(25)32-26(34)22(16-31)29-33(19-12-9-17(2)10-13-19)28(35)24(40-29)15-20-14-11-18(3)38-20/h9-15H,4-8H2,1-3H3,(H,32,34)/b24-15-,29-22-.
What are the key properties of ethyl 2-[[(2Z)-2-cyano-2-[(5Z)-5-[(5-methylfuran-2-yl)methylidene]-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl 2-[[(2Z)-2-cyano-2-[(5Z)-5-[(5-methylfuran-2-yl)methylidene]-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 573.70 g/mol, XLogP of 4.37, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(2Z)-2-cyano-2-[(5Z)-5-[(5-methylfuran-2-yl)methylidene]-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 98045024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).