ethyl 2-[2-[(2E,4E)-hexa-2,4-dienoyl]oxypropanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C21H27NO5S — CID 16525222

IUPACethyl 2-[2-[(2E,4E)-hexa-2,4-dienoyl]oxypropanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESC/C=C/C=C/C(=O)OC(C)C(=O)Nc1sc2c(c1C(=O)OCC)CCC(C)C2
InChIInChI=1S/C21H27NO5S/c1-5-7-8-9-17(23)27-14(4)19(24)22-20-18(21(25)26-6-2)15-11-10-13(3)12-16(15)28-20/h5,7-9,13-14H,6,10-12H2,1-4H3,(H,22,24)/b7-5+,9-8+
InChIKeyDBENIMJXLUBSEP-ZIRGRKGMSA-N
MW405.52 g/mol
LogP4.05
Rot. Bonds7

About ethyl 2-[2-[(2E,4E)-hexa-2,4-dienoyl]oxypropanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 2-[2-[(2E,4E)-hexa-2,4-dienoyl]oxypropanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 16525222) has the molecular formula C21H27NO5S and a molecular weight of 405.52 g/mol. Its IUPAC name is ethyl 2-[2-[(2E,4E)-hexa-2,4-dienoyl]oxypropanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[2-[(2E,4E)-hexa-2,4-dienoyl]oxypropanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID16525222
Molecular FormulaC21H27NO5S
Molecular Weight405.52 g/mol
Exact Mass405.16
IUPAC Nameethyl 2-[2-[(2E,4E)-hexa-2,4-dienoyl]oxypropanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESC/C=C/C=C/C(=O)OC(C)C(=O)Nc1sc2c(c1C(=O)OCC)CCC(C)C2
InChIInChI=1S/C21H27NO5S/c1-5-7-8-9-17(23)27-14(4)19(24)22-20-18(21(25)26-6-2)15-11-10-13(3)12-16(15)28-20/h5,7-9,13-14H,6,10-12H2,1-4H3,(H,22,24)/b7-5+,9-8+
InChIKeyDBENIMJXLUBSEP-ZIRGRKGMSA-N
XLogP4.05
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.52
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 2-[2-[(2E,4E)-hexa-2,4-dienoyl]oxypropanoylamino]-6-methyl-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-[2-(2-hydroxybenzoyl)oxypropanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3495960
[1-[(3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl] 4-methyl-1,3-thiazole-5-carboxylate
CID 55768910
[(2S)-1-[[(6S)-3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-1-oxopropan-2-yl] 5-methylfuran-2-carboxylate
CID 2506025
ethyl 2-[2-(2,5-dichlorobenzoyl)oxypropanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3428239
ethyl 2-[[2-[(3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4053531
ethyl (6R)-6-methyl-2-[[(2R)-2-[4-(trifluoromethoxy)benzoyl]oxypropanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2454356
ethyl 2-[2-(2-chloro-4,5-difluorobenzoyl)oxypropanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3958199
[1-[(3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl] 1-methyl-2-oxopyridine-4-carboxylate
CID 55737567
ethyl (6S)-6-methyl-2-(propanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 718408
ethyl (6R)-2-[[(2R)-2-(2-ethoxy-2-oxoethyl)sulfanylpropanoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 26462107
ethyl (6S)-2-[[(2S)-2-[cyclohexyl(methyl)amino]propanoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 6362842
ethyl (6S)-6-methyl-2-[[(2R)-2-(4-methylpiperazine-1,4-diium-1-yl)propanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2367368

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[(2E,4E)-hexa-2,4-dienoyl]oxypropanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 2-[2-[(2E,4E)-hexa-2,4-dienoyl]oxypropanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 16525222) is ethyl 2-[2-[(2E,4E)-hexa-2,4-dienoyl]oxypropanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[2-[(2E,4E)-hexa-2,4-dienoyl]oxypropanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[2-[(2E,4E)-hexa-2,4-dienoyl]oxypropanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is C/C=C/C=C/C(=O)OC(C)C(=O)Nc1sc2c(c1C(=O)OCC)CCC(C)C2.
What is the InChIKey of ethyl 2-[2-[(2E,4E)-hexa-2,4-dienoyl]oxypropanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is DBENIMJXLUBSEP-ZIRGRKGMSA-N. The full InChI is InChI=1S/C21H27NO5S/c1-5-7-8-9-17(23)27-14(4)19(24)22-20-18(21(25)26-6-2)15-11-10-13(3)12-16(15)28-20/h5,7-9,13-14H,6,10-12H2,1-4H3,(H,22,24)/b7-5+,9-8+.
What are the key properties of ethyl 2-[2-[(2E,4E)-hexa-2,4-dienoyl]oxypropanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl 2-[2-[(2E,4E)-hexa-2,4-dienoyl]oxypropanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 405.52 g/mol, XLogP of 4.05, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[(2E,4E)-hexa-2,4-dienoyl]oxypropanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 16525222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).