2-[2-[5-[3-(2-aminoethyl)-5-[(1Z)-1-methylsulfanylbuta-1,3-dienyl]thiophen-2-yl]thiophen-2-yl]-5-[(Z)-1-ethenylsulfanylprop-1-enyl]thiophen-3-yl]ethanamine;ethane;fluoromethane

C29H39FN2S5 — CID 143976096

IUPAC2-[2-[5-[3-(2-aminoethyl)-5-[(1Z)-1-methylsulfanylbuta-1,3-dienyl]thiophen-2-yl]thiophen-2-yl]-5-[(Z)-1-ethenylsulfanylprop-1-enyl]thiophen-3-yl]ethanamine;ethane;fluoromethane
SMILESC=C/C=C(\SC)c1cc(CCN)c(-c2ccc(-c3sc(/C(=C/C)SC=C)cc3CCN)s2)s1.CC.CF
InChIInChI=1S/C26H30N2S5.C2H6.CH3F/c1-5-8-20(29-4)24-16-18(12-14-28)26(33-24)22-10-9-21(31-22)25-17(11-13-27)15-23(32-25)19(6-2)30-7-3;2*1-2/h5-10,15-16H,1,3,11-14,27-28H2,2,4H3;1-2H3;1H3/b19-6-,20-8-;;
InChIKeyCVEMOINKVSMMOW-AFGRFEMASA-N
MW594.98 g/mol
LogP9.95
Rot. Bonds12

About 2-[2-[5-[3-(2-aminoethyl)-5-[(1Z)-1-methylsulfanylbuta-1,3-dienyl]thiophen-2-yl]thiophen-2-yl]-5-[(Z)-1-ethenylsulfanylprop-1-enyl]thiophen-3-yl]ethanamine;ethane;fluoromethane

2-[2-[5-[3-(2-aminoethyl)-5-[(1Z)-1-methylsulfanylbuta-1,3-dienyl]thiophen-2-yl]thiophen-2-yl]-5-[(Z)-1-ethenylsulfanylprop-1-enyl]thiophen-3-yl]ethanamine;ethane;fluoromethane (PubChem CID 143976096) has the molecular formula C29H39FN2S5 and a molecular weight of 594.98 g/mol. Its IUPAC name is 2-[2-[5-[3-(2-aminoethyl)-5-[(1Z)-1-methylsulfanylbuta-1,3-dienyl]thiophen-2-yl]thiophen-2-yl]-5-[(Z)-1-ethenylsulfanylprop-1-enyl]thiophen-3-yl]ethanamine;ethane;fluoromethane.

Molecular Properties

Compound Name2-[2-[5-[3-(2-aminoethyl)-5-[(1Z)-1-methylsulfanylbuta-1,3-dienyl]thiophen-2-yl]thiophen-2-yl]-5-[(Z)-1-ethenylsulfanylprop-1-enyl]thiophen-3-yl]ethanamine;ethane;fluoromethane
PubChem CID143976096
Molecular FormulaC29H39FN2S5
Molecular Weight594.98 g/mol
Exact Mass594.17
IUPAC Name2-[2-[5-[3-(2-aminoethyl)-5-[(1Z)-1-methylsulfanylbuta-1,3-dienyl]thiophen-2-yl]thiophen-2-yl]-5-[(Z)-1-ethenylsulfanylprop-1-enyl]thiophen-3-yl]ethanamine;ethane;fluoromethane
SMILESC=C/C=C(\SC)c1cc(CCN)c(-c2ccc(-c3sc(/C(=C/C)SC=C)cc3CCN)s2)s1.CC.CF
InChIInChI=1S/C26H30N2S5.C2H6.CH3F/c1-5-8-20(29-4)24-16-18(12-14-28)26(33-24)22-10-9-21(31-22)25-17(11-13-27)15-23(32-25)19(6-2)30-7-3;2*1-2/h5-10,15-16H,1,3,11-14,27-28H2,2,4H3;1-2H3;1H3/b19-6-,20-8-;;
InChIKeyCVEMOINKVSMMOW-AFGRFEMASA-N
XLogP9.95
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.98
LogP ≤ 59.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[2-[5-[3-(2-aminoethyl)-5-[(1Z)-1-methylsulfanylbuta-1,3-dienyl]thiophen-2-yl]thiophen-2-yl]-5-[(Z)-1-ethenylsulfanylprop-1-enyl]thiophen-3-yl]ethanamine;ethane;fluoromethane with MolForge

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Related Compounds

2-[2-[5-[3-(2-aminoethyl)-5-[1-[(Z)-prop-1-enyl]sulfanylethenyl]thiophen-2-yl]thiophen-2-yl]-5-thiophen-2-ylthiophen-3-yl]ethanamine;ethane
CID 143976116
2-[2-[5-[3-(carboxymethyl)-5-(1-ethenylsulfanylethenyl)thiophen-2-yl]thiophen-2-yl]-5-thiophen-2-ylthiophen-3-yl]acetic acid;ethane;methanol;propane
CID 143976137
3-methyl-5-thiophen-2-yl-2-[5-[(1Z)-1-(thiophen-2-ylmethylsulfanyl)buta-1,3-dienyl]thiophen-2-yl]thiophene
CID 139514807
2-[(1Z)-1-methylsulfanylbuta-1,3-dienyl]-5-thiophen-2-ylthiophene-3,4-diamine
CID 145071249
2-[2-[5-[3-(2-aminoethyl)-5-(5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-5-thiophen-2-ylthiophen-3-yl]ethanamine;ethane
CID 143976151
2-[2-[5-[3-(2-hydroxyethyl)-5-methylthiophen-2-yl]thiophen-2-yl]-5-methylthiophen-3-yl]ethanol
CID 90139463
2-[2-[5-[3-(2-aminoethyl)-5-(4-fluoro-4-methylthiopyran-2-yl)thiophen-2-yl]thiophen-2-yl]-5-thiophen-2-ylthiophen-3-yl]ethanamine;ethane
CID 143976144
2,5-bis(2-hexyldecyl)-4-[5-[(1Z)-1-methylsulfanylbuta-1,3-dienyl]thiophen-2-yl]-1-[5-[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione
CID 143787256
2-(2-fluoro-5-methylthiophen-3-yl)ethanamine
CID 96634223
5-[5-[5-[5-[5-(5-carboxythiophen-2-yl)thiophen-2-yl]-4-decylthiophen-2-yl]-3-decylthiophen-2-yl]thiophen-2-yl]thiophene-2-carboxylic acid
CID 100913776
1-(2-methylpropyl)-4-[(1Z)-1-methylsulfanylbuta-1,3-dienyl]benzene
CID 143670977
2-[2-[5-[3-(carboxymethyl)-5-(4-methylsulfanylphenyl)thiophen-2-yl]thiophen-2-yl]-5-(4-methylsulfanylphenyl)thiophen-3-yl]acetic acid
CID 144508779

Frequently Asked Questions

What is the IUPAC name of 2-[2-[5-[3-(2-aminoethyl)-5-[(1Z)-1-methylsulfanylbuta-1,3-dienyl]thiophen-2-yl]thiophen-2-yl]-5-[(Z)-1-ethenylsulfanylprop-1-enyl]thiophen-3-yl]ethanamine;ethane;fluoromethane?
The IUPAC name of 2-[2-[5-[3-(2-aminoethyl)-5-[(1Z)-1-methylsulfanylbuta-1,3-dienyl]thiophen-2-yl]thiophen-2-yl]-5-[(Z)-1-ethenylsulfanylprop-1-enyl]thiophen-3-yl]ethanamine;ethane;fluoromethane (CID 143976096) is 2-[2-[5-[3-(2-aminoethyl)-5-[(1Z)-1-methylsulfanylbuta-1,3-dienyl]thiophen-2-yl]thiophen-2-yl]-5-[(Z)-1-ethenylsulfanylprop-1-enyl]thiophen-3-yl]ethanamine;ethane;fluoromethane.
What is the SMILES notation for 2-[2-[5-[3-(2-aminoethyl)-5-[(1Z)-1-methylsulfanylbuta-1,3-dienyl]thiophen-2-yl]thiophen-2-yl]-5-[(Z)-1-ethenylsulfanylprop-1-enyl]thiophen-3-yl]ethanamine;ethane;fluoromethane?
The canonical SMILES for 2-[2-[5-[3-(2-aminoethyl)-5-[(1Z)-1-methylsulfanylbuta-1,3-dienyl]thiophen-2-yl]thiophen-2-yl]-5-[(Z)-1-ethenylsulfanylprop-1-enyl]thiophen-3-yl]ethanamine;ethane;fluoromethane is C=C/C=C(\SC)c1cc(CCN)c(-c2ccc(-c3sc(/C(=C/C)SC=C)cc3CCN)s2)s1.CC.CF.
What is the InChIKey of 2-[2-[5-[3-(2-aminoethyl)-5-[(1Z)-1-methylsulfanylbuta-1,3-dienyl]thiophen-2-yl]thiophen-2-yl]-5-[(Z)-1-ethenylsulfanylprop-1-enyl]thiophen-3-yl]ethanamine;ethane;fluoromethane?
The InChIKey is CVEMOINKVSMMOW-AFGRFEMASA-N. The full InChI is InChI=1S/C26H30N2S5.C2H6.CH3F/c1-5-8-20(29-4)24-16-18(12-14-28)26(33-24)22-10-9-21(31-22)25-17(11-13-27)15-23(32-25)19(6-2)30-7-3;2*1-2/h5-10,15-16H,1,3,11-14,27-28H2,2,4H3;1-2H3;1H3/b19-6-,20-8-;;.
What are the key properties of 2-[2-[5-[3-(2-aminoethyl)-5-[(1Z)-1-methylsulfanylbuta-1,3-dienyl]thiophen-2-yl]thiophen-2-yl]-5-[(Z)-1-ethenylsulfanylprop-1-enyl]thiophen-3-yl]ethanamine;ethane;fluoromethane?
2-[2-[5-[3-(2-aminoethyl)-5-[(1Z)-1-methylsulfanylbuta-1,3-dienyl]thiophen-2-yl]thiophen-2-yl]-5-[(Z)-1-ethenylsulfanylprop-1-enyl]thiophen-3-yl]ethanamine;ethane;fluoromethane has a molecular weight of 594.98 g/mol, XLogP of 9.95, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[5-[3-(2-aminoethyl)-5-[(1Z)-1-methylsulfanylbuta-1,3-dienyl]thiophen-2-yl]thiophen-2-yl]-5-[(Z)-1-ethenylsulfanylprop-1-enyl]thiophen-3-yl]ethanamine;ethane;fluoromethane is sourced from PubChem (CID 143976096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).