(Z,5Z)-5-ethylidene-4,8-dimethyl-N-[(1-methylimidazol-2-yl)methyl]-N-[8-(thiophen-2-ylsulfanylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]non-6-enamide

C32H42N4OS2 — CID 142111200

About (Z,5Z)-5-ethylidene-4,8-dimethyl-N-[(1-methylimidazol-2-yl)methyl]-N-[8-(thiophen-2-ylsulfanylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]non-6-enamide

(Z,5Z)-5-ethylidene-4,8-dimethyl-N-[(1-methylimidazol-2-yl)methyl]-N-[8-(thiophen-2-ylsulfanylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]non-6-enamide (PubChem CID 142111200) has the molecular formula C32H42N4OS2 and a molecular weight of 562.85 g/mol. Its IUPAC name is (Z,5Z)-5-ethylidene-4,8-dimethyl-N-[(1-methylimidazol-2-yl)methyl]-N-[8-(thiophen-2-ylsulfanylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]non-6-enamide.

Molecular Properties

• Compound Name: (Z,5Z)-5-ethylidene-4,8-dimethyl-N-[(1-methylimidazol-2-yl)methyl]-N-[8-(thiophen-2-ylsulfanylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]non-6-enamide
• PubChem CID: 142111200
• Molecular Formula: C32H42N4OS2
• Molecular Weight: 562.85 g/mol
• Exact Mass: 562.28
• IUPAC Name: (Z,5Z)-5-ethylidene-4,8-dimethyl-N-[(1-methylimidazol-2-yl)methyl]-N-[8-(thiophen-2-ylsulfanylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]non-6-enamide
• SMILES: C/C=C(\C=C/C(C)C)C(C)CCC(=O)N(Cc1nccn1C)c1ccc2c(c1)C(NSc1cccs1)CCC2
• InChI: InChI=1S/C32H42N4OS2/c1-6-25(14-12-23(2)3)24(4)13-17-31(37)36(22-30-33-18-19-35(30)5)27-16-15-26-9-7-10-29(28(26)21-27)34-39-32-11-8-20-38-32/h6,8,11-12,14-16,18-21,23-24,29,34H,7,9-10,13,17,22H2,1-5H3/b14-12-,25-6+
• InChIKey: RUVZUMHSBFHHPV-MPTGDHSYSA-N
• XLogP: 8.26
• TPSA: 50.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.85
LogP ≤ 5	8.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (Z,5Z)-5-ethylidene-4,8-dimethyl-N-[(1-methylimidazol-2-yl)methyl]-N-[8-(thiophen-2-ylsulfanylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]non-6-enamide?

The IUPAC name of (Z,5Z)-5-ethylidene-4,8-dimethyl-N-[(1-methylimidazol-2-yl)methyl]-N-[8-(thiophen-2-ylsulfanylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]non-6-enamide (CID 142111200) is (Z,5Z)-5-ethylidene-4,8-dimethyl-N-[(1-methylimidazol-2-yl)methyl]-N-[8-(thiophen-2-ylsulfanylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]non-6-enamide.

What is the SMILES notation for (Z,5Z)-5-ethylidene-4,8-dimethyl-N-[(1-methylimidazol-2-yl)methyl]-N-[8-(thiophen-2-ylsulfanylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]non-6-enamide?

The canonical SMILES for (Z,5Z)-5-ethylidene-4,8-dimethyl-N-[(1-methylimidazol-2-yl)methyl]-N-[8-(thiophen-2-ylsulfanylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]non-6-enamide is C/C=C(\C=C/C(C)C)C(C)CCC(=O)N(Cc1nccn1C)c1ccc2c(c1)C(NSc1cccs1)CCC2.

What is the InChIKey of (Z,5Z)-5-ethylidene-4,8-dimethyl-N-[(1-methylimidazol-2-yl)methyl]-N-[8-(thiophen-2-ylsulfanylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]non-6-enamide?

The InChIKey is RUVZUMHSBFHHPV-MPTGDHSYSA-N. The full InChI is InChI=1S/C32H42N4OS2/c1-6-25(14-12-23(2)3)24(4)13-17-31(37)36(22-30-33-18-19-35(30)5)27-16-15-26-9-7-10-29(28(26)21-27)34-39-32-11-8-20-38-32/h6,8,11-12,14-16,18-21,23-24,29,34H,7,9-10,13,17,22H2,1-5H3/b14-12-,25-6+.

What are the key properties of (Z,5Z)-5-ethylidene-4,8-dimethyl-N-[(1-methylimidazol-2-yl)methyl]-N-[8-(thiophen-2-ylsulfanylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]non-6-enamide?

(Z,5Z)-5-ethylidene-4,8-dimethyl-N-[(1-methylimidazol-2-yl)methyl]-N-[8-(thiophen-2-ylsulfanylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]non-6-enamide has a molecular weight of 562.85 g/mol, XLogP of 8.26, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (Z,5Z)-5-ethylidene-4,8-dimethyl-N-[(1-methylimidazol-2-yl)methyl]-N-[8-(thiophen-2-ylsulfanylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]non-6-enamide is sourced from PubChem (CID 142111200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).