acetylene;2-[[(2Z)-2-ethenyl-3-fluoro-7-methyl-8-[1-[(2E)-3-methyl-2-(2-methylprop-2-enylidene)-4-prop-1-en-2-yl-4H-1,3-diazepin-7-yl]ethenylamino]octa-2,4,5-trienyl]amino]-4-methylcyclobut-2-ene-1-thione

C33H41FN4S — CID 143345225

IUPACacetylene;2-[[(2Z)-2-ethenyl-3-fluoro-7-methyl-8-[1-[(2E)-3-methyl-2-(2-methylprop-2-enylidene)-4-prop-1-en-2-yl-4H-1,3-diazepin-7-yl]ethenylamino]octa-2,4,5-trienyl]amino]-4-methylcyclobut-2-ene-1-thione
SMILESC#C.C=C/C(CNC1=CC(C)C1=S)=C(/F)C=C=CC(C)CNC(=C)C1=N/C(=C/C(=C)C)N(C)C(C(=C)C)C=C1
InChIInChI=1S/C31H39FN4S.C2H2/c1-10-25(19-34-28-17-23(7)31(28)37)26(32)13-11-12-22(6)18-33-24(8)27-14-15-29(21(4)5)36(9)30(35-27)16-20(2)3;1-2/h10,12-17,22-23,29,33-34H,1-2,4,8,18-19H2,3,5-7,9H3;1-2H/b26-25-,30-16-;
InChIKeyYMVJTGWWMRAKMG-OGPHPUIESA-N
MW544.78 g/mol
LogP6.89
Rot. Bonds12

About acetylene;2-[[(2Z)-2-ethenyl-3-fluoro-7-methyl-8-[1-[(2E)-3-methyl-2-(2-methylprop-2-enylidene)-4-prop-1-en-2-yl-4H-1,3-diazepin-7-yl]ethenylamino]octa-2,4,5-trienyl]amino]-4-methylcyclobut-2-ene-1-thione

acetylene;2-[[(2Z)-2-ethenyl-3-fluoro-7-methyl-8-[1-[(2E)-3-methyl-2-(2-methylprop-2-enylidene)-4-prop-1-en-2-yl-4H-1,3-diazepin-7-yl]ethenylamino]octa-2,4,5-trienyl]amino]-4-methylcyclobut-2-ene-1-thione (PubChem CID 143345225) has the molecular formula C33H41FN4S and a molecular weight of 544.78 g/mol. Its IUPAC name is acetylene;2-[[(2Z)-2-ethenyl-3-fluoro-7-methyl-8-[1-[(2E)-3-methyl-2-(2-methylprop-2-enylidene)-4-prop-1-en-2-yl-4H-1,3-diazepin-7-yl]ethenylamino]octa-2,4,5-trienyl]amino]-4-methylcyclobut-2-ene-1-thione.

Molecular Properties

Compound Nameacetylene;2-[[(2Z)-2-ethenyl-3-fluoro-7-methyl-8-[1-[(2E)-3-methyl-2-(2-methylprop-2-enylidene)-4-prop-1-en-2-yl-4H-1,3-diazepin-7-yl]ethenylamino]octa-2,4,5-trienyl]amino]-4-methylcyclobut-2-ene-1-thione
PubChem CID143345225
Molecular FormulaC33H41FN4S
Molecular Weight544.78 g/mol
Exact Mass544.30
IUPAC Nameacetylene;2-[[(2Z)-2-ethenyl-3-fluoro-7-methyl-8-[1-[(2E)-3-methyl-2-(2-methylprop-2-enylidene)-4-prop-1-en-2-yl-4H-1,3-diazepin-7-yl]ethenylamino]octa-2,4,5-trienyl]amino]-4-methylcyclobut-2-ene-1-thione
SMILESC#C.C=C/C(CNC1=CC(C)C1=S)=C(/F)C=C=CC(C)CNC(=C)C1=N/C(=C/C(=C)C)N(C)C(C(=C)C)C=C1
InChIInChI=1S/C31H39FN4S.C2H2/c1-10-25(19-34-28-17-23(7)31(28)37)26(32)13-11-12-22(6)18-33-24(8)27-14-15-29(21(4)5)36(9)30(35-27)16-20(2)3;1-2/h10,12-17,22-23,29,33-34H,1-2,4,8,18-19H2,3,5-7,9H3;1-2H/b26-25-,30-16-;
InChIKeyYMVJTGWWMRAKMG-OGPHPUIESA-N
XLogP6.89
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.78
LogP ≤ 56.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze acetylene;2-[[(2Z)-2-ethenyl-3-fluoro-7-methyl-8-[1-[(2E)-3-methyl-2-(2-methylprop-2-enylidene)-4-prop-1-en-2-yl-4H-1,3-diazepin-7-yl]ethenylamino]octa-2,4,5-trienyl]amino]-4-methylcyclobut-2-ene-1-thione with MolForge

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Related Compounds

2-[[(2Z)-2-ethenyl-3-fluoro-7-methyl-8-[1-[(2E)-3-methyl-2-(2-methylprop-2-enylidene)-4-prop-1-en-2-yl-4H-1,3-diazepin-7-yl]ethenylamino]octa-2,4,5-trienyl]amino]-4-methylcyclobut-2-ene-1-thione
CID 143345226
N-[[4-[(2-amino-4-ethynyl-3-methylidenecyclobuten-1-yl)amino]-5-fluorocyclohepta-1,4,6-trien-1-yl]methyl]-2-[(E)-1-(propan-2-ylideneamino)prop-1-en-2-yl]iminopropanethioamide;2,3-dimethylbut-1-ene;ethane
CID 143342259

Frequently Asked Questions

What is the IUPAC name of acetylene;2-[[(2Z)-2-ethenyl-3-fluoro-7-methyl-8-[1-[(2E)-3-methyl-2-(2-methylprop-2-enylidene)-4-prop-1-en-2-yl-4H-1,3-diazepin-7-yl]ethenylamino]octa-2,4,5-trienyl]amino]-4-methylcyclobut-2-ene-1-thione?
The IUPAC name of acetylene;2-[[(2Z)-2-ethenyl-3-fluoro-7-methyl-8-[1-[(2E)-3-methyl-2-(2-methylprop-2-enylidene)-4-prop-1-en-2-yl-4H-1,3-diazepin-7-yl]ethenylamino]octa-2,4,5-trienyl]amino]-4-methylcyclobut-2-ene-1-thione (CID 143345225) is acetylene;2-[[(2Z)-2-ethenyl-3-fluoro-7-methyl-8-[1-[(2E)-3-methyl-2-(2-methylprop-2-enylidene)-4-prop-1-en-2-yl-4H-1,3-diazepin-7-yl]ethenylamino]octa-2,4,5-trienyl]amino]-4-methylcyclobut-2-ene-1-thione.
What is the SMILES notation for acetylene;2-[[(2Z)-2-ethenyl-3-fluoro-7-methyl-8-[1-[(2E)-3-methyl-2-(2-methylprop-2-enylidene)-4-prop-1-en-2-yl-4H-1,3-diazepin-7-yl]ethenylamino]octa-2,4,5-trienyl]amino]-4-methylcyclobut-2-ene-1-thione?
The canonical SMILES for acetylene;2-[[(2Z)-2-ethenyl-3-fluoro-7-methyl-8-[1-[(2E)-3-methyl-2-(2-methylprop-2-enylidene)-4-prop-1-en-2-yl-4H-1,3-diazepin-7-yl]ethenylamino]octa-2,4,5-trienyl]amino]-4-methylcyclobut-2-ene-1-thione is C#C.C=C/C(CNC1=CC(C)C1=S)=C(/F)C=C=CC(C)CNC(=C)C1=N/C(=C/C(=C)C)N(C)C(C(=C)C)C=C1.
What is the InChIKey of acetylene;2-[[(2Z)-2-ethenyl-3-fluoro-7-methyl-8-[1-[(2E)-3-methyl-2-(2-methylprop-2-enylidene)-4-prop-1-en-2-yl-4H-1,3-diazepin-7-yl]ethenylamino]octa-2,4,5-trienyl]amino]-4-methylcyclobut-2-ene-1-thione?
The InChIKey is YMVJTGWWMRAKMG-OGPHPUIESA-N. The full InChI is InChI=1S/C31H39FN4S.C2H2/c1-10-25(19-34-28-17-23(7)31(28)37)26(32)13-11-12-22(6)18-33-24(8)27-14-15-29(21(4)5)36(9)30(35-27)16-20(2)3;1-2/h10,12-17,22-23,29,33-34H,1-2,4,8,18-19H2,3,5-7,9H3;1-2H/b26-25-,30-16-;.
What are the key properties of acetylene;2-[[(2Z)-2-ethenyl-3-fluoro-7-methyl-8-[1-[(2E)-3-methyl-2-(2-methylprop-2-enylidene)-4-prop-1-en-2-yl-4H-1,3-diazepin-7-yl]ethenylamino]octa-2,4,5-trienyl]amino]-4-methylcyclobut-2-ene-1-thione?
acetylene;2-[[(2Z)-2-ethenyl-3-fluoro-7-methyl-8-[1-[(2E)-3-methyl-2-(2-methylprop-2-enylidene)-4-prop-1-en-2-yl-4H-1,3-diazepin-7-yl]ethenylamino]octa-2,4,5-trienyl]amino]-4-methylcyclobut-2-ene-1-thione has a molecular weight of 544.78 g/mol, XLogP of 6.89, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;2-[[(2Z)-2-ethenyl-3-fluoro-7-methyl-8-[1-[(2E)-3-methyl-2-(2-methylprop-2-enylidene)-4-prop-1-en-2-yl-4H-1,3-diazepin-7-yl]ethenylamino]octa-2,4,5-trienyl]amino]-4-methylcyclobut-2-ene-1-thione is sourced from PubChem (CID 143345225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).