ethane;2-methylbutane;3-[[5-[1-[(1E,3Z,5E)-3-methyl-4-prop-1-en-2-ylnona-1,3,5-trien-8-ynoxy]ethyl]thiophene-2-carbonyl]amino]propanoic acid;(Z)-5,5,5-trifluoropent-2-ene

C35H52F3NO4S — CID 143276337

IUPACethane;2-methylbutane;3-[[5-[1-[(1E,3Z,5E)-3-methyl-4-prop-1-en-2-ylnona-1,3,5-trien-8-ynoxy]ethyl]thiophene-2-carbonyl]amino]propanoic acid;(Z)-5,5,5-trifluoropent-2-ene
SMILESC#CC/C=C/C(C(=C)C)=C(C)/C=C/OC(C)c1ccc(C(=O)NCCC(=O)O)s1.C/C=C\CC(F)(F)F.CC.CCC(C)C
InChIInChI=1S/C23H27NO4S.C5H7F3.C5H12.C2H6/c1-6-7-8-9-19(16(2)3)17(4)13-15-28-18(5)20-10-11-21(29-20)23(27)24-14-12-22(25)26;1-2-3-4-5(6,7)8;1-4-5(2)3;1-2/h1,8-11,13,15,18H,2,7,12,14H2,3-5H3,(H,24,27)(H,25,26);2-3H,4H2,1H3;5H,4H2,1-3H3;1-2H3/b9-8+,15-13+,19-17-;3-2-;;
InChIKeyFJPYNKFJUMXRQQ-GBDOBALMSA-N
MW639.87 g/mol
LogP10.61
Rot. Bonds13

About ethane;2-methylbutane;3-[[5-[1-[(1E,3Z,5E)-3-methyl-4-prop-1-en-2-ylnona-1,3,5-trien-8-ynoxy]ethyl]thiophene-2-carbonyl]amino]propanoic acid;(Z)-5,5,5-trifluoropent-2-ene

ethane;2-methylbutane;3-[[5-[1-[(1E,3Z,5E)-3-methyl-4-prop-1-en-2-ylnona-1,3,5-trien-8-ynoxy]ethyl]thiophene-2-carbonyl]amino]propanoic acid;(Z)-5,5,5-trifluoropent-2-ene (PubChem CID 143276337) has the molecular formula C35H52F3NO4S and a molecular weight of 639.87 g/mol. Its IUPAC name is ethane;2-methylbutane;3-[[5-[1-[(1E,3Z,5E)-3-methyl-4-prop-1-en-2-ylnona-1,3,5-trien-8-ynoxy]ethyl]thiophene-2-carbonyl]amino]propanoic acid;(Z)-5,5,5-trifluoropent-2-ene.

Molecular Properties

Compound Nameethane;2-methylbutane;3-[[5-[1-[(1E,3Z,5E)-3-methyl-4-prop-1-en-2-ylnona-1,3,5-trien-8-ynoxy]ethyl]thiophene-2-carbonyl]amino]propanoic acid;(Z)-5,5,5-trifluoropent-2-ene
PubChem CID143276337
Molecular FormulaC35H52F3NO4S
Molecular Weight639.87 g/mol
Exact Mass639.36
IUPAC Nameethane;2-methylbutane;3-[[5-[1-[(1E,3Z,5E)-3-methyl-4-prop-1-en-2-ylnona-1,3,5-trien-8-ynoxy]ethyl]thiophene-2-carbonyl]amino]propanoic acid;(Z)-5,5,5-trifluoropent-2-ene
SMILESC#CC/C=C/C(C(=C)C)=C(C)/C=C/OC(C)c1ccc(C(=O)NCCC(=O)O)s1.C/C=C\CC(F)(F)F.CC.CCC(C)C
InChIInChI=1S/C23H27NO4S.C5H7F3.C5H12.C2H6/c1-6-7-8-9-19(16(2)3)17(4)13-15-28-18(5)20-10-11-21(29-20)23(27)24-14-12-22(25)26;1-2-3-4-5(6,7)8;1-4-5(2)3;1-2/h1,8-11,13,15,18H,2,7,12,14H2,3-5H3,(H,24,27)(H,25,26);2-3H,4H2,1H3;5H,4H2,1-3H3;1-2H3/b9-8+,15-13+,19-17-;3-2-;;
InChIKeyFJPYNKFJUMXRQQ-GBDOBALMSA-N
XLogP10.61
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.87
LogP ≤ 510.61
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze ethane;2-methylbutane;3-[[5-[1-[(1E,3Z,5E)-3-methyl-4-prop-1-en-2-ylnona-1,3,5-trien-8-ynoxy]ethyl]thiophene-2-carbonyl]amino]propanoic acid;(Z)-5,5,5-trifluoropent-2-ene with MolForge

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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
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
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

Frequently Asked Questions

What is the IUPAC name of ethane;2-methylbutane;3-[[5-[1-[(1E,3Z,5E)-3-methyl-4-prop-1-en-2-ylnona-1,3,5-trien-8-ynoxy]ethyl]thiophene-2-carbonyl]amino]propanoic acid;(Z)-5,5,5-trifluoropent-2-ene?
The IUPAC name of ethane;2-methylbutane;3-[[5-[1-[(1E,3Z,5E)-3-methyl-4-prop-1-en-2-ylnona-1,3,5-trien-8-ynoxy]ethyl]thiophene-2-carbonyl]amino]propanoic acid;(Z)-5,5,5-trifluoropent-2-ene (CID 143276337) is ethane;2-methylbutane;3-[[5-[1-[(1E,3Z,5E)-3-methyl-4-prop-1-en-2-ylnona-1,3,5-trien-8-ynoxy]ethyl]thiophene-2-carbonyl]amino]propanoic acid;(Z)-5,5,5-trifluoropent-2-ene.
What is the SMILES notation for ethane;2-methylbutane;3-[[5-[1-[(1E,3Z,5E)-3-methyl-4-prop-1-en-2-ylnona-1,3,5-trien-8-ynoxy]ethyl]thiophene-2-carbonyl]amino]propanoic acid;(Z)-5,5,5-trifluoropent-2-ene?
The canonical SMILES for ethane;2-methylbutane;3-[[5-[1-[(1E,3Z,5E)-3-methyl-4-prop-1-en-2-ylnona-1,3,5-trien-8-ynoxy]ethyl]thiophene-2-carbonyl]amino]propanoic acid;(Z)-5,5,5-trifluoropent-2-ene is C#CC/C=C/C(C(=C)C)=C(C)/C=C/OC(C)c1ccc(C(=O)NCCC(=O)O)s1.C/C=C\CC(F)(F)F.CC.CCC(C)C.
What is the InChIKey of ethane;2-methylbutane;3-[[5-[1-[(1E,3Z,5E)-3-methyl-4-prop-1-en-2-ylnona-1,3,5-trien-8-ynoxy]ethyl]thiophene-2-carbonyl]amino]propanoic acid;(Z)-5,5,5-trifluoropent-2-ene?
The InChIKey is FJPYNKFJUMXRQQ-GBDOBALMSA-N. The full InChI is InChI=1S/C23H27NO4S.C5H7F3.C5H12.C2H6/c1-6-7-8-9-19(16(2)3)17(4)13-15-28-18(5)20-10-11-21(29-20)23(27)24-14-12-22(25)26;1-2-3-4-5(6,7)8;1-4-5(2)3;1-2/h1,8-11,13,15,18H,2,7,12,14H2,3-5H3,(H,24,27)(H,25,26);2-3H,4H2,1H3;5H,4H2,1-3H3;1-2H3/b9-8+,15-13+,19-17-;3-2-;;.
What are the key properties of ethane;2-methylbutane;3-[[5-[1-[(1E,3Z,5E)-3-methyl-4-prop-1-en-2-ylnona-1,3,5-trien-8-ynoxy]ethyl]thiophene-2-carbonyl]amino]propanoic acid;(Z)-5,5,5-trifluoropent-2-ene?
ethane;2-methylbutane;3-[[5-[1-[(1E,3Z,5E)-3-methyl-4-prop-1-en-2-ylnona-1,3,5-trien-8-ynoxy]ethyl]thiophene-2-carbonyl]amino]propanoic acid;(Z)-5,5,5-trifluoropent-2-ene has a molecular weight of 639.87 g/mol, XLogP of 10.61, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-methylbutane;3-[[5-[1-[(1E,3Z,5E)-3-methyl-4-prop-1-en-2-ylnona-1,3,5-trien-8-ynoxy]ethyl]thiophene-2-carbonyl]amino]propanoic acid;(Z)-5,5,5-trifluoropent-2-ene is sourced from PubChem (CID 143276337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).