N-[[6-[(E)-4-[ethyl(methyl)amino]but-2-enoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]-[[(2E,4E)-6-methylidene-5-[[(Z)-2-methylidenehex-3-enyl]amino]octa-2,4,7-trien-2-yl]amino]methyl]-N,N'-dimethylmethanimidamide;2-fluorobut-1-ene

C38H57FN6OS — CID 143545037

About N-[[6-[(E)-4-[ethyl(methyl)amino]but-2-enoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]-[[(2E,4E)-6-methylidene-5-[[(Z)-2-methylidenehex-3-enyl]amino]octa-2,4,7-trien-2-yl]amino]methyl]-N,N'-dimethylmethanimidamide;2-fluorobut-1-ene

N-[[6-[(E)-4-[ethyl(methyl)amino]but-2-enoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]-[[(2E,4E)-6-methylidene-5-[[(Z)-2-methylidenehex-3-enyl]amino]octa-2,4,7-trien-2-yl]amino]methyl]-N,N'-dimethylmethanimidamide;2-fluorobut-1-ene (PubChem CID 143545037) has the molecular formula C38H57FN6OS and a molecular weight of 664.98 g/mol. Its IUPAC name is N-[[6-[(E)-4-[ethyl(methyl)amino]but-2-enoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]-[[(2E,4E)-6-methylidene-5-[[(Z)-2-methylidenehex-3-enyl]amino]octa-2,4,7-trien-2-yl]amino]methyl]-N,N'-dimethylmethanimidamide;2-fluorobut-1-ene.

Molecular Properties

• Compound Name: N-[[6-[(E)-4-[ethyl(methyl)amino]but-2-enoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]-[[(2E,4E)-6-methylidene-5-[[(Z)-2-methylidenehex-3-enyl]amino]octa-2,4,7-trien-2-yl]amino]methyl]-N,N'-dimethylmethanimidamide;2-fluorobut-1-ene
• PubChem CID: 143545037
• Molecular Formula: C38H57FN6OS
• Molecular Weight: 664.98 g/mol
• Exact Mass: 664.43
• IUPAC Name: N-[[6-[(E)-4-[ethyl(methyl)amino]but-2-enoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]-[[(2E,4E)-6-methylidene-5-[[(Z)-2-methylidenehex-3-enyl]amino]octa-2,4,7-trien-2-yl]amino]methyl]-N,N'-dimethylmethanimidamide;2-fluorobut-1-ene
• SMILES: C=C(F)CC.C=CC(=C)/C(=C\C=C(/C)NC(c1csc2c1CCN(C(=O)/C=C/CN(C)CC)C2)N(C)/C=N/C)NCC(=C)/C=C\CC
• InChI: InChI=1S/C34H50N6OS.C4H7F/c1-10-13-15-26(4)22-36-31(27(5)11-2)18-17-28(6)37-34(39(9)25-35-7)30-24-42-32-23-40(21-19-29(30)32)33(41)16-14-20-38(8)12-3;1-3-4(2)5/h11,13-18,24-25,34,36-37H,2,4-5,10,12,19-23H2,1,3,6-9H3;2-3H2,1H3/b15-13-,16-14+,28-17+,31-18+,35-25+
• InChIKey: FZSPJECUJHDVLX-ACTSQQBWSA-N
• XLogP: 7.84
• TPSA: 63.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 18
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.98
LogP ≤ 5	7.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[6-[(E)-4-[ethyl(methyl)amino]but-2-enoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]-[[(2E,4E)-6-methylidene-5-[[(Z)-2-methylidenehex-3-enyl]amino]octa-2,4,7-trien-2-yl]amino]methyl]-N,N'-dimethylmethanimidamide;2-fluorobut-1-ene?

The IUPAC name of N-[[6-[(E)-4-[ethyl(methyl)amino]but-2-enoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]-[[(2E,4E)-6-methylidene-5-[[(Z)-2-methylidenehex-3-enyl]amino]octa-2,4,7-trien-2-yl]amino]methyl]-N,N'-dimethylmethanimidamide;2-fluorobut-1-ene (CID 143545037) is N-[[6-[(E)-4-[ethyl(methyl)amino]but-2-enoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]-[[(2E,4E)-6-methylidene-5-[[(Z)-2-methylidenehex-3-enyl]amino]octa-2,4,7-trien-2-yl]amino]methyl]-N,N'-dimethylmethanimidamide;2-fluorobut-1-ene.

What is the SMILES notation for N-[[6-[(E)-4-[ethyl(methyl)amino]but-2-enoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]-[[(2E,4E)-6-methylidene-5-[[(Z)-2-methylidenehex-3-enyl]amino]octa-2,4,7-trien-2-yl]amino]methyl]-N,N'-dimethylmethanimidamide;2-fluorobut-1-ene?

The canonical SMILES for N-[[6-[(E)-4-[ethyl(methyl)amino]but-2-enoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]-[[(2E,4E)-6-methylidene-5-[[(Z)-2-methylidenehex-3-enyl]amino]octa-2,4,7-trien-2-yl]amino]methyl]-N,N'-dimethylmethanimidamide;2-fluorobut-1-ene is C=C(F)CC.C=CC(=C)/C(=C\C=C(/C)NC(c1csc2c1CCN(C(=O)/C=C/CN(C)CC)C2)N(C)/C=N/C)NCC(=C)/C=C\CC.

What is the InChIKey of N-[[6-[(E)-4-[ethyl(methyl)amino]but-2-enoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]-[[(2E,4E)-6-methylidene-5-[[(Z)-2-methylidenehex-3-enyl]amino]octa-2,4,7-trien-2-yl]amino]methyl]-N,N'-dimethylmethanimidamide;2-fluorobut-1-ene?

The InChIKey is FZSPJECUJHDVLX-ACTSQQBWSA-N. The full InChI is InChI=1S/C34H50N6OS.C4H7F/c1-10-13-15-26(4)22-36-31(27(5)11-2)18-17-28(6)37-34(39(9)25-35-7)30-24-42-32-23-40(21-19-29(30)32)33(41)16-14-20-38(8)12-3;1-3-4(2)5/h11,13-18,24-25,34,36-37H,2,4-5,10,12,19-23H2,1,3,6-9H3;2-3H2,1H3/b15-13-,16-14+,28-17+,31-18+,35-25+;.

What are the key properties of N-[[6-[(E)-4-[ethyl(methyl)amino]but-2-enoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]-[[(2E,4E)-6-methylidene-5-[[(Z)-2-methylidenehex-3-enyl]amino]octa-2,4,7-trien-2-yl]amino]methyl]-N,N'-dimethylmethanimidamide;2-fluorobut-1-ene?

N-[[6-[(E)-4-[ethyl(methyl)amino]but-2-enoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]-[[(2E,4E)-6-methylidene-5-[[(Z)-2-methylidenehex-3-enyl]amino]octa-2,4,7-trien-2-yl]amino]methyl]-N,N'-dimethylmethanimidamide;2-fluorobut-1-ene has a molecular weight of 664.98 g/mol, XLogP of 7.84, 18 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[6-[(E)-4-[ethyl(methyl)amino]but-2-enoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]-[[(2E,4E)-6-methylidene-5-[[(Z)-2-methylidenehex-3-enyl]amino]octa-2,4,7-trien-2-yl]amino]methyl]-N,N'-dimethylmethanimidamide;2-fluorobut-1-ene is sourced from PubChem (CID 143545037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).