ethane;3-[(5-ethylthiophene-2-carbonyl)amino]propanoic acid;(3E,5Z,8E,10Z)-4-methoxy-2,12,13,13-tetramethyl-8-propylidenetetradeca-3,5,10-triene;2-methylpropane

C40H73NO4S — CID 143276298

IUPACethane;3-[(5-ethylthiophene-2-carbonyl)amino]propanoic acid;(3E,5Z,8E,10Z)-4-methoxy-2,12,13,13-tetramethyl-8-propylidenetetradeca-3,5,10-triene;2-methylpropane
SMILESCC.CC.CC(C)C.CC/C=C(/C/C=C\C(=C/C(C)C)OC)C/C=C\C(C)C(C)(C)C.CCc1ccc(C(=O)NCCC(=O)O)s1
InChIInChI=1S/C22H38O.C10H13NO3S.C4H10.2C2H6/c1-9-12-20(14-10-13-19(4)22(5,6)7)15-11-16-21(23-8)17-18(2)3;1-2-7-3-4-8(15-7)10(14)11-6-5-9(12)13;1-4(2)3;2*1-2/h10-13,16-19H,9,14-15H2,1-8H3;3-4H,2,5-6H2,1H3,(H,11,14)(H,12,13);4H,1-3H3;2*1-2H3/b13-10-,16-11-,20-12+,21-17+;;;;
InChIKeyRHRBYZPXOFOVEM-XXBIFXSMSA-N
MW664.09 g/mol
LogP12.31
Rot. Bonds14

About ethane;3-[(5-ethylthiophene-2-carbonyl)amino]propanoic acid;(3E,5Z,8E,10Z)-4-methoxy-2,12,13,13-tetramethyl-8-propylidenetetradeca-3,5,10-triene;2-methylpropane

ethane;3-[(5-ethylthiophene-2-carbonyl)amino]propanoic acid;(3E,5Z,8E,10Z)-4-methoxy-2,12,13,13-tetramethyl-8-propylidenetetradeca-3,5,10-triene;2-methylpropane (PubChem CID 143276298) has the molecular formula C40H73NO4S and a molecular weight of 664.09 g/mol. Its IUPAC name is ethane;3-[(5-ethylthiophene-2-carbonyl)amino]propanoic acid;(3E,5Z,8E,10Z)-4-methoxy-2,12,13,13-tetramethyl-8-propylidenetetradeca-3,5,10-triene;2-methylpropane.

Molecular Properties

Compound Nameethane;3-[(5-ethylthiophene-2-carbonyl)amino]propanoic acid;(3E,5Z,8E,10Z)-4-methoxy-2,12,13,13-tetramethyl-8-propylidenetetradeca-3,5,10-triene;2-methylpropane
PubChem CID143276298
Molecular FormulaC40H73NO4S
Molecular Weight664.09 g/mol
Exact Mass663.53
IUPAC Nameethane;3-[(5-ethylthiophene-2-carbonyl)amino]propanoic acid;(3E,5Z,8E,10Z)-4-methoxy-2,12,13,13-tetramethyl-8-propylidenetetradeca-3,5,10-triene;2-methylpropane
SMILESCC.CC.CC(C)C.CC/C=C(/C/C=C\C(=C/C(C)C)OC)C/C=C\C(C)C(C)(C)C.CCc1ccc(C(=O)NCCC(=O)O)s1
InChIInChI=1S/C22H38O.C10H13NO3S.C4H10.2C2H6/c1-9-12-20(14-10-13-19(4)22(5,6)7)15-11-16-21(23-8)17-18(2)3;1-2-7-3-4-8(15-7)10(14)11-6-5-9(12)13;1-4(2)3;2*1-2/h10-13,16-19H,9,14-15H2,1-8H3;3-4H,2,5-6H2,1H3,(H,11,14)(H,12,13);4H,1-3H3;2*1-2H3/b13-10-,16-11-,20-12+,21-17+;;;;
InChIKeyRHRBYZPXOFOVEM-XXBIFXSMSA-N
XLogP12.31
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.09
LogP ≤ 512.31
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-ethylthiophene-2-carbonyl)amino]propanoic acid;(3E,5Z,8E,10Z)-4-methoxy-2,12,13,13-tetramethyl-8-propylidenetetradeca-3,5,10-triene;2-methylpropane 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

US9776991, Example 10
CID 135236091
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
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
acetylene;4-[(2E,4E)-5-[difluoro(phosphanyl)methyl]hepta-2,4,6-trien-2-yl]cyclohexa-1,5-dien-1-ol;2,2-dimethylpropane;3-[(5-propylthiophene-2-carbonyl)amino]propanoic acid
CID 143276181
3-[(5-ethylthiophene-2-carbonyl)amino]propanoic acid;(3E,5Z)-7-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]hepta-3,5-dien-1-yn-4-ol
CID 143276196
3-[[5-[1-[3,5-dimethyl-4-[(2E,6E)-6-(trifluoromethyl)octa-2,6-dien-3-yl]cyclohexa-1,5-dien-1-yl]oxyethyl]thiophene-2-carbonyl]amino]propanoic acid;ethane;2-methylbutane
CID 143276210
ethane;[(3Z,6E)-6-ethylidene-1,1-difluoro-2,7-dimethylnona-3,8-dienyl]phosphane;3-[(5-ethylthiophene-2-carbonyl)amino]propanoic acid;(E)-1-methoxybut-1-ene;propane
CID 143276256
3-[[5-[1-[(3E,5Z,8E)-7,8-dimethylundeca-3,5,8-trien-10-yn-4-yl]oxyethyl]thiophene-2-carbonyl]amino]propanoic acid;(Z)-5,5,5-trifluoro-4-methylpent-2-ene
CID 143276317
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
3-[[5-[1-[(2E,4Z)-6-[4-(fluoromethyl)cyclohexa-1,5-dien-1-yl]hepta-2,4-dien-3-yl]oxybutan-2-yl]thiophene-2-carbonyl]amino]propanoic acid
CID 143276159
3-[[5-[1-[(2E,6Z)-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
CID 143276167
3-[[5-[1-[(1E,5Z)-4-ethyl-4-[4-(2-fluoroethyl)cyclohexa-1,5-dien-1-yl]-3,5-dimethylocta-1,5-dienyl]sulfanyl-2-methylpropyl]thiophene-2-carbonyl]amino]propanoic acid
CID 143276195

Frequently Asked Questions

What is the IUPAC name of ethane;3-[(5-ethylthiophene-2-carbonyl)amino]propanoic acid;(3E,5Z,8E,10Z)-4-methoxy-2,12,13,13-tetramethyl-8-propylidenetetradeca-3,5,10-triene;2-methylpropane?
The IUPAC name of ethane;3-[(5-ethylthiophene-2-carbonyl)amino]propanoic acid;(3E,5Z,8E,10Z)-4-methoxy-2,12,13,13-tetramethyl-8-propylidenetetradeca-3,5,10-triene;2-methylpropane (CID 143276298) is ethane;3-[(5-ethylthiophene-2-carbonyl)amino]propanoic acid;(3E,5Z,8E,10Z)-4-methoxy-2,12,13,13-tetramethyl-8-propylidenetetradeca-3,5,10-triene;2-methylpropane.
What is the SMILES notation for ethane;3-[(5-ethylthiophene-2-carbonyl)amino]propanoic acid;(3E,5Z,8E,10Z)-4-methoxy-2,12,13,13-tetramethyl-8-propylidenetetradeca-3,5,10-triene;2-methylpropane?
The canonical SMILES for ethane;3-[(5-ethylthiophene-2-carbonyl)amino]propanoic acid;(3E,5Z,8E,10Z)-4-methoxy-2,12,13,13-tetramethyl-8-propylidenetetradeca-3,5,10-triene;2-methylpropane is CC.CC.CC(C)C.CC/C=C(/C/C=C\C(=C/C(C)C)OC)C/C=C\C(C)C(C)(C)C.CCc1ccc(C(=O)NCCC(=O)O)s1.
What is the InChIKey of ethane;3-[(5-ethylthiophene-2-carbonyl)amino]propanoic acid;(3E,5Z,8E,10Z)-4-methoxy-2,12,13,13-tetramethyl-8-propylidenetetradeca-3,5,10-triene;2-methylpropane?
The InChIKey is RHRBYZPXOFOVEM-XXBIFXSMSA-N. The full InChI is InChI=1S/C22H38O.C10H13NO3S.C4H10.2C2H6/c1-9-12-20(14-10-13-19(4)22(5,6)7)15-11-16-21(23-8)17-18(2)3;1-2-7-3-4-8(15-7)10(14)11-6-5-9(12)13;1-4(2)3;2*1-2/h10-13,16-19H,9,14-15H2,1-8H3;3-4H,2,5-6H2,1H3,(H,11,14)(H,12,13);4H,1-3H3;2*1-2H3/b13-10-,16-11-,20-12+,21-17+;;;;.
What are the key properties of ethane;3-[(5-ethylthiophene-2-carbonyl)amino]propanoic acid;(3E,5Z,8E,10Z)-4-methoxy-2,12,13,13-tetramethyl-8-propylidenetetradeca-3,5,10-triene;2-methylpropane?
ethane;3-[(5-ethylthiophene-2-carbonyl)amino]propanoic acid;(3E,5Z,8E,10Z)-4-methoxy-2,12,13,13-tetramethyl-8-propylidenetetradeca-3,5,10-triene;2-methylpropane has a molecular weight of 664.09 g/mol, XLogP of 12.31, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-[(5-ethylthiophene-2-carbonyl)amino]propanoic acid;(3E,5Z,8E,10Z)-4-methoxy-2,12,13,13-tetramethyl-8-propylidenetetradeca-3,5,10-triene;2-methylpropane is sourced from PubChem (CID 143276298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).