(E)-N-[4-[4-(1,3-benzothiazol-2-ylmethoxy)-3-chloroanilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide

C32H29ClN6O3S — CID 11399331

About (E)-N-[4-[4-(1,3-benzothiazol-2-ylmethoxy)-3-chloroanilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide

(E)-N-[4-[4-(1,3-benzothiazol-2-ylmethoxy)-3-chloroanilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide (PubChem CID 11399331) has the molecular formula C32H29ClN6O3S and a molecular weight of 613.14 g/mol. Its IUPAC name is (E)-N-[4-[4-(1,3-benzothiazol-2-ylmethoxy)-3-chloroanilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[4-[4-(1,3-benzothiazol-2-ylmethoxy)-3-chloroanilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide
• PubChem CID: 11399331
• Molecular Formula: C32H29ClN6O3S
• Molecular Weight: 613.14 g/mol
• Exact Mass: 612.17
• IUPAC Name: (E)-N-[4-[4-(1,3-benzothiazol-2-ylmethoxy)-3-chloroanilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide
• SMILES: CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4nc5ccccc5s4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C
• InChI: InChI=1S/C32H29ClN6O3S/c1-4-41-28-16-25-22(15-26(28)37-30(40)10-7-13-39(2)3)32(20(17-34)18-35-25)36-21-11-12-27(23(33)14-21)42-19-31-38-24-8-5-6-9-29(24)43-31/h5-12,14-16,18H,4,13,19H2,1-3H3,(H,35,36)(H,37,40)/b10-7+
• InChIKey: AAAAZQPHATYWOK-JXMROGBWSA-N
• XLogP: 7.15
• TPSA: 112.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.14
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-[4-(1,3-benzothiazol-2-ylmethoxy)-3-chloroanilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide?

The IUPAC name of (E)-N-[4-[4-(1,3-benzothiazol-2-ylmethoxy)-3-chloroanilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide (CID 11399331) is (E)-N-[4-[4-(1,3-benzothiazol-2-ylmethoxy)-3-chloroanilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide.

What is the SMILES notation for (E)-N-[4-[4-(1,3-benzothiazol-2-ylmethoxy)-3-chloroanilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide?

The canonical SMILES for (E)-N-[4-[4-(1,3-benzothiazol-2-ylmethoxy)-3-chloroanilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide is CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4nc5ccccc5s4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C.

What is the InChIKey of (E)-N-[4-[4-(1,3-benzothiazol-2-ylmethoxy)-3-chloroanilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide?

The InChIKey is AAAAZQPHATYWOK-JXMROGBWSA-N. The full InChI is InChI=1S/C32H29ClN6O3S/c1-4-41-28-16-25-22(15-26(28)37-30(40)10-7-13-39(2)3)32(20(17-34)18-35-25)36-21-11-12-27(23(33)14-21)42-19-31-38-24-8-5-6-9-29(24)43-31/h5-12,14-16,18H,4,13,19H2,1-3H3,(H,35,36)(H,37,40)/b10-7+.

What are the key properties of (E)-N-[4-[4-(1,3-benzothiazol-2-ylmethoxy)-3-chloroanilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide?

(E)-N-[4-[4-(1,3-benzothiazol-2-ylmethoxy)-3-chloroanilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide has a molecular weight of 613.14 g/mol, XLogP of 7.15, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[4-[4-(1,3-benzothiazol-2-ylmethoxy)-3-chloroanilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide is sourced from PubChem (CID 11399331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).