ethane;3-[[5-[1-[(2E,6Z,7E)-6-ethylidene-4-methyl-5-prop-1-en-2-yl-7-(trifluoromethyl)deca-2,7-dien-2-yl]oxyethyl]thiophene-2-carbonyl]amino]propanoic acid;2-methylbutane

C34H54F3NO4S — CID 143276166

IUPACethane;3-[[5-[1-[(2E,6Z,7E)-6-ethylidene-4-methyl-5-prop-1-en-2-yl-7-(trifluoromethyl)deca-2,7-dien-2-yl]oxyethyl]thiophene-2-carbonyl]amino]propanoic acid;2-methylbutane
SMILESC=C(C)C(C(=C/C)/C(=C\CC)C(F)(F)F)C(C)/C=C(\C)OC(C)c1ccc(C(=O)NCCC(=O)O)s1.CC.CCC(C)C
InChIInChI=1S/C27H36F3NO4S.C5H12.C2H6/c1-8-10-21(27(28,29)30)20(9-2)25(16(3)4)17(5)15-18(6)35-19(7)22-11-12-23(36-22)26(34)31-14-13-24(32)33;1-4-5(2)3;1-2/h9-12,15,17,19,25H,3,8,13-14H2,1-2,4-7H3,(H,31,34)(H,32,33);5H,4H2,1-3H3;1-2H3/b18-15+,20-9+,21-10+;;
InChIKeyQIQWYYONWKYYJF-KKMSJOPQSA-N
MW629.87 g/mol
LogP10.69
Rot. Bonds14

About ethane;3-[[5-[1-[(2E,6Z,7E)-6-ethylidene-4-methyl-5-prop-1-en-2-yl-7-(trifluoromethyl)deca-2,7-dien-2-yl]oxyethyl]thiophene-2-carbonyl]amino]propanoic acid;2-methylbutane

ethane;3-[[5-[1-[(2E,6Z,7E)-6-ethylidene-4-methyl-5-prop-1-en-2-yl-7-(trifluoromethyl)deca-2,7-dien-2-yl]oxyethyl]thiophene-2-carbonyl]amino]propanoic acid;2-methylbutane (PubChem CID 143276166) has the molecular formula C34H54F3NO4S and a molecular weight of 629.87 g/mol. Its IUPAC name is ethane;3-[[5-[1-[(2E,6Z,7E)-6-ethylidene-4-methyl-5-prop-1-en-2-yl-7-(trifluoromethyl)deca-2,7-dien-2-yl]oxyethyl]thiophene-2-carbonyl]amino]propanoic acid;2-methylbutane.

Molecular Properties

Compound Nameethane;3-[[5-[1-[(2E,6Z,7E)-6-ethylidene-4-methyl-5-prop-1-en-2-yl-7-(trifluoromethyl)deca-2,7-dien-2-yl]oxyethyl]thiophene-2-carbonyl]amino]propanoic acid;2-methylbutane
PubChem CID143276166
Molecular FormulaC34H54F3NO4S
Molecular Weight629.87 g/mol
Exact Mass629.37
IUPAC Nameethane;3-[[5-[1-[(2E,6Z,7E)-6-ethylidene-4-methyl-5-prop-1-en-2-yl-7-(trifluoromethyl)deca-2,7-dien-2-yl]oxyethyl]thiophene-2-carbonyl]amino]propanoic acid;2-methylbutane
SMILESC=C(C)C(C(=C/C)/C(=C\CC)C(F)(F)F)C(C)/C=C(\C)OC(C)c1ccc(C(=O)NCCC(=O)O)s1.CC.CCC(C)C
InChIInChI=1S/C27H36F3NO4S.C5H12.C2H6/c1-8-10-21(27(28,29)30)20(9-2)25(16(3)4)17(5)15-18(6)35-19(7)22-11-12-23(36-22)26(34)31-14-13-24(32)33;1-4-5(2)3;1-2/h9-12,15,17,19,25H,3,8,13-14H2,1-2,4-7H3,(H,31,34)(H,32,33);5H,4H2,1-3H3;1-2H3/b18-15+,20-9+,21-10+;;
InChIKeyQIQWYYONWKYYJF-KKMSJOPQSA-N
XLogP10.69
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.87
LogP ≤ 510.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze ethane;3-[[5-[1-[(2E,6Z,7E)-6-ethylidene-4-methyl-5-prop-1-en-2-yl-7-(trifluoromethyl)deca-2,7-dien-2-yl]oxyethyl]thiophene-2-carbonyl]amino]propanoic acid;2-methylbutane 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

3-[[5-[[(3,4-Dimethoxycyclohexa-1,3-dien-1-yl)methyl-[[3-[3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]oxycyclohexa-2,4-dien-1-yl]methyl]amino]methyl]thiophene-2-carbonyl]amino]propanoic acid
CID 67766081
3-[[5-[(1R)-1-[(1S)-4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]oxybutyl]thiophene-2-carbonyl]amino]propanoic acid
CID 68598149
3-[[5-[(1R)-1-[(1S)-4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]oxypropyl]thiophene-2-carbonyl]amino]propanoic acid
CID 68599298
3-[[5-[1-[4-Phenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]oxyethyl]thiophene-2-carbonyl]amino]propanoic acid
CID 68600300
3-[[5-[1-[4-Phenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]oxyoctyl]thiophene-2-carbonyl]amino]propanoic acid
CID 68600660
3-[[5-[(1R)-1-[(1S)-4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]oxyethyl]thiophene-2-carbonyl]amino]propanoic acid
CID 68601032
3-[[5-[(1R)-4-methyl-1-[(1S)-4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]oxypentyl]thiophene-2-carbonyl]amino]propanoic acid
CID 68602289
3-[[5-[3,3-Dimethyl-1-[5-methyl-4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]oxybutyl]thiophene-2-carbonyl]amino]propanoic acid
CID 68808446
methyl 3-[[5-[4,4,4-trifluoro-1-[(3E,5Z)-7-iodo-2,6-dimethylhepta-1,3,5-trien-4-yl]oxybutyl]thiophene-2-carbonyl]amino]propanoate
CID 87419539
Methyl 3-[[5-[4,4,4-trifluoro-1-(4-iodo-3,5-dimethylcyclohexa-1,5-dien-1-yl)oxybutyl]thiophene-2-carbonyl]amino]propanoate
CID 89138616
3-[[5-[1-[(4S)-3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]cyclohexa-1,5-dien-1-yl]oxy-2-methylpropyl]thiophene-2-carbonyl]amino]propanoic acid
CID 143276171
acetylene;2,2-dimethylpropane;(4E)-hexa-1,4-diene;3-[[5-[1-[(E)-pent-2-en-2-yl]oxypropyl]thiophene-2-carbonyl]amino]propanoic acid;(Z)-5,5,5-trifluoropent-2-ene
CID 143276185

Frequently Asked Questions

What is the IUPAC name of ethane;3-[[5-[1-[(2E,6Z,7E)-6-ethylidene-4-methyl-5-prop-1-en-2-yl-7-(trifluoromethyl)deca-2,7-dien-2-yl]oxyethyl]thiophene-2-carbonyl]amino]propanoic acid;2-methylbutane?
The IUPAC name of ethane;3-[[5-[1-[(2E,6Z,7E)-6-ethylidene-4-methyl-5-prop-1-en-2-yl-7-(trifluoromethyl)deca-2,7-dien-2-yl]oxyethyl]thiophene-2-carbonyl]amino]propanoic acid;2-methylbutane (CID 143276166) is ethane;3-[[5-[1-[(2E,6Z,7E)-6-ethylidene-4-methyl-5-prop-1-en-2-yl-7-(trifluoromethyl)deca-2,7-dien-2-yl]oxyethyl]thiophene-2-carbonyl]amino]propanoic acid;2-methylbutane.
What is the SMILES notation for ethane;3-[[5-[1-[(2E,6Z,7E)-6-ethylidene-4-methyl-5-prop-1-en-2-yl-7-(trifluoromethyl)deca-2,7-dien-2-yl]oxyethyl]thiophene-2-carbonyl]amino]propanoic acid;2-methylbutane?
The canonical SMILES for ethane;3-[[5-[1-[(2E,6Z,7E)-6-ethylidene-4-methyl-5-prop-1-en-2-yl-7-(trifluoromethyl)deca-2,7-dien-2-yl]oxyethyl]thiophene-2-carbonyl]amino]propanoic acid;2-methylbutane is C=C(C)C(C(=C/C)/C(=C\CC)C(F)(F)F)C(C)/C=C(\C)OC(C)c1ccc(C(=O)NCCC(=O)O)s1.CC.CCC(C)C.
What is the InChIKey of ethane;3-[[5-[1-[(2E,6Z,7E)-6-ethylidene-4-methyl-5-prop-1-en-2-yl-7-(trifluoromethyl)deca-2,7-dien-2-yl]oxyethyl]thiophene-2-carbonyl]amino]propanoic acid;2-methylbutane?
The InChIKey is QIQWYYONWKYYJF-KKMSJOPQSA-N. The full InChI is InChI=1S/C27H36F3NO4S.C5H12.C2H6/c1-8-10-21(27(28,29)30)20(9-2)25(16(3)4)17(5)15-18(6)35-19(7)22-11-12-23(36-22)26(34)31-14-13-24(32)33;1-4-5(2)3;1-2/h9-12,15,17,19,25H,3,8,13-14H2,1-2,4-7H3,(H,31,34)(H,32,33);5H,4H2,1-3H3;1-2H3/b18-15+,20-9+,21-10+;;.
What are the key properties of ethane;3-[[5-[1-[(2E,6Z,7E)-6-ethylidene-4-methyl-5-prop-1-en-2-yl-7-(trifluoromethyl)deca-2,7-dien-2-yl]oxyethyl]thiophene-2-carbonyl]amino]propanoic acid;2-methylbutane?
ethane;3-[[5-[1-[(2E,6Z,7E)-6-ethylidene-4-methyl-5-prop-1-en-2-yl-7-(trifluoromethyl)deca-2,7-dien-2-yl]oxyethyl]thiophene-2-carbonyl]amino]propanoic acid;2-methylbutane has a molecular weight of 629.87 g/mol, XLogP of 10.69, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-[[5-[1-[(2E,6Z,7E)-6-ethylidene-4-methyl-5-prop-1-en-2-yl-7-(trifluoromethyl)deca-2,7-dien-2-yl]oxyethyl]thiophene-2-carbonyl]amino]propanoic acid;2-methylbutane is sourced from PubChem (CID 143276166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).