(E)-1-cyano-N-(2-hydroxybutyl)-2-[5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]thiophen-2-yl]ethenesulfonamide;(E)-1-cyano-N-(2-hydroxybutyl)-2-[5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]thiophen-2-yl]ethenesulfonamide;(E)-2-cyano-N-(2-hydroxybutyl)-3-[5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]thiophen-2-yl]prop-2-enamide

C81H94N12O10S5 — CID 161375331

About (E)-1-cyano-N-(2-hydroxybutyl)-2-[5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]thiophen-2-yl]ethenesulfonamide;(E)-1-cyano-N-(2-hydroxybutyl)-2-[5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]thiophen-2-yl]ethenesulfonamide;(E)-2-cyano-N-(2-hydroxybutyl)-3-[5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]thiophen-2-yl]prop-2-enamide

(E)-1-cyano-N-(2-hydroxybutyl)-2-[5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]thiophen-2-yl]ethenesulfonamide;(E)-1-cyano-N-(2-hydroxybutyl)-2-[5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]thiophen-2-yl]ethenesulfonamide;(E)-2-cyano-N-(2-hydroxybutyl)-3-[5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]thiophen-2-yl]prop-2-enamide (PubChem CID 161375331) has the molecular formula C81H94N12O10S5 and a molecular weight of 1556.05 g/mol. Its IUPAC name is (E)-1-cyano-N-(2-hydroxybutyl)-2-[5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]thiophen-2-yl]ethenesulfonamide;(E)-1-cyano-N-(2-hydroxybutyl)-2-[5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]thiophen-2-yl]ethenesulfonamide;(E)-2-cyano-N-(2-hydroxybutyl)-3-[5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]thiophen-2-yl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-1-cyano-N-(2-hydroxybutyl)-2-[5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]thiophen-2-yl]ethenesulfonamide;(E)-1-cyano-N-(2-hydroxybutyl)-2-[5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]thiophen-2-yl]ethenesulfonamide;(E)-2-cyano-N-(2-hydroxybutyl)-3-[5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]thiophen-2-yl]prop-2-enamide
• PubChem CID: 161375331
• Molecular Formula: C81H94N12O10S5
• Molecular Weight: 1556.05 g/mol
• Exact Mass: 1554.58
• IUPAC Name: (E)-1-cyano-N-(2-hydroxybutyl)-2-[5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]thiophen-2-yl]ethenesulfonamide;(E)-1-cyano-N-(2-hydroxybutyl)-2-[5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]thiophen-2-yl]ethenesulfonamide;(E)-2-cyano-N-(2-hydroxybutyl)-3-[5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]thiophen-2-yl]prop-2-enamide
• SMILES: CCC(O)CNC(=O)/C(C#N)=C/c1ccc(-c2ccc3cc(NCCN4CCOCC4)ccc3c2)s1.CCC(O)CNS(=O)(=O)/C(C#N)=C/c1ccc(-c2ccc3cc(N4CCN(C)CC4)ccc3c2)s1.CCC(O)CNS(=O)(=O)/C(C#N)=C/c1ccc(-c2ccc3cc(NCCN4CCOCC4)ccc3c2)s1
• InChI: InChI=1S/C28H32N4O3S.C27H32N4O4S2.C26H30N4O3S2/c1-2-25(33)19-31-28(34)23(18-29)17-26-7-8-27(36-26)22-4-3-21-16-24(6-5-20(21)15-22)30-9-10-32-11-13-35-14-12-32;1-2-24(32)19-30-37(33,34)26(18-28)17-25-7-8-27(36-25)22-4-3-21-16-23(6-5-20(21)15-22)29-9-10-31-11-13-35-14-12-31;1-3-23(31)18-28-35(32,33)25(17-27)16-24-8-9-26(34-24)21-5-4-20-15-22(7-6-19(20)14-21)30-12-10-29(2)11-13-30/h3-8,15-17,25,30,33H,2,9-14,19H2,1H3,(H,31,34);3-8,15-17,24,29-30,32H,2,9-14,19H2,1H3;4-9,14-16,23,28,31H,3,10-13,18H2,1-2H3/b23-17+;26-17+;25-16+
• InChIKey: VQZRWKMPMFKDRS-RTUMDQSGSA-N
• XLogP: 11.85
• TPSA: 308.98 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 22
• Rotatable Bonds: 29
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1556.05
LogP ≤ 5	11.85
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-1-cyano-N-(2-hydroxybutyl)-2-[5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]thiophen-2-yl]ethenesulfonamide;(E)-1-cyano-N-(2-hydroxybutyl)-2-[5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]thiophen-2-yl]ethenesulfonamide;(E)-2-cyano-N-(2-hydroxybutyl)-3-[5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]thiophen-2-yl]prop-2-enamide?

The IUPAC name of (E)-1-cyano-N-(2-hydroxybutyl)-2-[5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]thiophen-2-yl]ethenesulfonamide;(E)-1-cyano-N-(2-hydroxybutyl)-2-[5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]thiophen-2-yl]ethenesulfonamide;(E)-2-cyano-N-(2-hydroxybutyl)-3-[5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]thiophen-2-yl]prop-2-enamide (CID 161375331) is (E)-1-cyano-N-(2-hydroxybutyl)-2-[5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]thiophen-2-yl]ethenesulfonamide;(E)-1-cyano-N-(2-hydroxybutyl)-2-[5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]thiophen-2-yl]ethenesulfonamide;(E)-2-cyano-N-(2-hydroxybutyl)-3-[5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]thiophen-2-yl]prop-2-enamide.

What is the SMILES notation for (E)-1-cyano-N-(2-hydroxybutyl)-2-[5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]thiophen-2-yl]ethenesulfonamide;(E)-1-cyano-N-(2-hydroxybutyl)-2-[5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]thiophen-2-yl]ethenesulfonamide;(E)-2-cyano-N-(2-hydroxybutyl)-3-[5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]thiophen-2-yl]prop-2-enamide?

The canonical SMILES for (E)-1-cyano-N-(2-hydroxybutyl)-2-[5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]thiophen-2-yl]ethenesulfonamide;(E)-1-cyano-N-(2-hydroxybutyl)-2-[5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]thiophen-2-yl]ethenesulfonamide;(E)-2-cyano-N-(2-hydroxybutyl)-3-[5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]thiophen-2-yl]prop-2-enamide is CCC(O)CNC(=O)/C(C#N)=C/c1ccc(-c2ccc3cc(NCCN4CCOCC4)ccc3c2)s1.CCC(O)CNS(=O)(=O)/C(C#N)=C/c1ccc(-c2ccc3cc(N4CCN(C)CC4)ccc3c2)s1.CCC(O)CNS(=O)(=O)/C(C#N)=C/c1ccc(-c2ccc3cc(NCCN4CCOCC4)ccc3c2)s1.

What is the InChIKey of (E)-1-cyano-N-(2-hydroxybutyl)-2-[5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]thiophen-2-yl]ethenesulfonamide;(E)-1-cyano-N-(2-hydroxybutyl)-2-[5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]thiophen-2-yl]ethenesulfonamide;(E)-2-cyano-N-(2-hydroxybutyl)-3-[5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]thiophen-2-yl]prop-2-enamide?

The InChIKey is VQZRWKMPMFKDRS-RTUMDQSGSA-N. The full InChI is InChI=1S/C28H32N4O3S.C27H32N4O4S2.C26H30N4O3S2/c1-2-25(33)19-31-28(34)23(18-29)17-26-7-8-27(36-26)22-4-3-21-16-24(6-5-20(21)15-22)30-9-10-32-11-13-35-14-12-32;1-2-24(32)19-30-37(33,34)26(18-28)17-25-7-8-27(36-25)22-4-3-21-16-23(6-5-20(21)15-22)29-9-10-31-11-13-35-14-12-31;1-3-23(31)18-28-35(32,33)25(17-27)16-24-8-9-26(34-24)21-5-4-20-15-22(7-6-19(20)14-21)30-12-10-29(2)11-13-30/h3-8,15-17,25,30,33H,2,9-14,19H2,1H3,(H,31,34);3-8,15-17,24,29-30,32H,2,9-14,19H2,1H3;4-9,14-16,23,28,31H,3,10-13,18H2,1-2H3/b23-17+;26-17+;25-16+.

What are the key properties of (E)-1-cyano-N-(2-hydroxybutyl)-2-[5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]thiophen-2-yl]ethenesulfonamide;(E)-1-cyano-N-(2-hydroxybutyl)-2-[5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]thiophen-2-yl]ethenesulfonamide;(E)-2-cyano-N-(2-hydroxybutyl)-3-[5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]thiophen-2-yl]prop-2-enamide?

(E)-1-cyano-N-(2-hydroxybutyl)-2-[5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]thiophen-2-yl]ethenesulfonamide;(E)-1-cyano-N-(2-hydroxybutyl)-2-[5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]thiophen-2-yl]ethenesulfonamide;(E)-2-cyano-N-(2-hydroxybutyl)-3-[5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]thiophen-2-yl]prop-2-enamide has a molecular weight of 1556.05 g/mol, XLogP of 11.85, 29 rotatable bonds, 8 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-cyano-N-(2-hydroxybutyl)-2-[5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]thiophen-2-yl]ethenesulfonamide;(E)-1-cyano-N-(2-hydroxybutyl)-2-[5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]thiophen-2-yl]ethenesulfonamide;(E)-2-cyano-N-(2-hydroxybutyl)-3-[5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]thiophen-2-yl]prop-2-enamide is sourced from PubChem (CID 161375331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).