(E)-3-[4-[[2-(2,4-dihydro-1H-thieno[2,3-b]indol-8-yl)ethylamino]methyl]phenyl]-N-hydroxyprop-2-enamide;ethane;furan-2-amine

C28H34N4O3S — CID 144858694

About (E)-3-[4-[[2-(2,4-dihydro-1H-thieno[2,3-b]indol-8-yl)ethylamino]methyl]phenyl]-N-hydroxyprop-2-enamide;ethane;furan-2-amine

(E)-3-[4-[[2-(2,4-dihydro-1H-thieno[2,3-b]indol-8-yl)ethylamino]methyl]phenyl]-N-hydroxyprop-2-enamide;ethane;furan-2-amine (PubChem CID 144858694) has the molecular formula C28H34N4O3S and a molecular weight of 506.67 g/mol. Its IUPAC name is (E)-3-[4-[[2-(2,4-dihydro-1H-thieno[2,3-b]indol-8-yl)ethylamino]methyl]phenyl]-N-hydroxyprop-2-enamide;ethane;furan-2-amine.

Molecular Properties

• Compound Name: (E)-3-[4-[[2-(2,4-dihydro-1H-thieno[2,3-b]indol-8-yl)ethylamino]methyl]phenyl]-N-hydroxyprop-2-enamide;ethane;furan-2-amine
• PubChem CID: 144858694
• Molecular Formula: C28H34N4O3S
• Molecular Weight: 506.67 g/mol
• Exact Mass: 506.24
• IUPAC Name: (E)-3-[4-[[2-(2,4-dihydro-1H-thieno[2,3-b]indol-8-yl)ethylamino]methyl]phenyl]-N-hydroxyprop-2-enamide;ethane;furan-2-amine
• SMILES: CC.Nc1ccco1.O=C(/C=C/c1ccc(CNCCc2cccc3[nH]c4c(c23)CCS4)cc1)NO
• InChI: InChI=1S/C22H23N3O2S.C4H5NO.C2H6/c26-20(25-27)9-8-15-4-6-16(7-5-15)14-23-12-10-17-2-1-3-19-21(17)18-11-13-28-22(18)24-19;5-4-2-1-3-6-4;1-2/h1-9,23-24,27H,10-14H2,(H,25,26);1-3H,5H2;1-2H3/b9-8+
• InChIKey: MFNVQFDWVILYFL-YEUQMBKVSA-N
• XLogP: 5.55
• TPSA: 116.31 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.67
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[[2-(2,4-dihydro-1H-thieno[2,3-b]indol-8-yl)ethylamino]methyl]phenyl]-N-hydroxyprop-2-enamide;ethane;furan-2-amine?

The IUPAC name of (E)-3-[4-[[2-(2,4-dihydro-1H-thieno[2,3-b]indol-8-yl)ethylamino]methyl]phenyl]-N-hydroxyprop-2-enamide;ethane;furan-2-amine (CID 144858694) is (E)-3-[4-[[2-(2,4-dihydro-1H-thieno[2,3-b]indol-8-yl)ethylamino]methyl]phenyl]-N-hydroxyprop-2-enamide;ethane;furan-2-amine.

What is the SMILES notation for (E)-3-[4-[[2-(2,4-dihydro-1H-thieno[2,3-b]indol-8-yl)ethylamino]methyl]phenyl]-N-hydroxyprop-2-enamide;ethane;furan-2-amine?

The canonical SMILES for (E)-3-[4-[[2-(2,4-dihydro-1H-thieno[2,3-b]indol-8-yl)ethylamino]methyl]phenyl]-N-hydroxyprop-2-enamide;ethane;furan-2-amine is CC.Nc1ccco1.O=C(/C=C/c1ccc(CNCCc2cccc3[nH]c4c(c23)CCS4)cc1)NO.

What is the InChIKey of (E)-3-[4-[[2-(2,4-dihydro-1H-thieno[2,3-b]indol-8-yl)ethylamino]methyl]phenyl]-N-hydroxyprop-2-enamide;ethane;furan-2-amine?

The InChIKey is MFNVQFDWVILYFL-YEUQMBKVSA-N. The full InChI is InChI=1S/C22H23N3O2S.C4H5NO.C2H6/c26-20(25-27)9-8-15-4-6-16(7-5-15)14-23-12-10-17-2-1-3-19-21(17)18-11-13-28-22(18)24-19;5-4-2-1-3-6-4;1-2/h1-9,23-24,27H,10-14H2,(H,25,26);1-3H,5H2;1-2H3/b9-8+;;.

What are the key properties of (E)-3-[4-[[2-(2,4-dihydro-1H-thieno[2,3-b]indol-8-yl)ethylamino]methyl]phenyl]-N-hydroxyprop-2-enamide;ethane;furan-2-amine?

(E)-3-[4-[[2-(2,4-dihydro-1H-thieno[2,3-b]indol-8-yl)ethylamino]methyl]phenyl]-N-hydroxyprop-2-enamide;ethane;furan-2-amine has a molecular weight of 506.67 g/mol, XLogP of 5.55, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[4-[[2-(2,4-dihydro-1H-thieno[2,3-b]indol-8-yl)ethylamino]methyl]phenyl]-N-hydroxyprop-2-enamide;ethane;furan-2-amine is sourced from PubChem (CID 144858694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).