N-[(Z)-[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C23H29N3O4S — CID 5431219

About N-[(Z)-[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

N-[(Z)-[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 5431219) has the molecular formula C23H29N3O4S and a molecular weight of 443.57 g/mol. Its IUPAC name is N-[(Z)-[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

• Compound Name: N-[(Z)-[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• PubChem CID: 5431219
• Molecular Formula: C23H29N3O4S
• Molecular Weight: 443.57 g/mol
• Exact Mass: 443.19
• IUPAC Name: N-[(Z)-[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• SMILES: COc1cc(/C=N\NC(=O)c2csc3c2CCCC3)ccc1OCCN1CCOCC1
• InChI: InChI=1S/C23H29N3O4S/c1-28-21-14-17(6-7-20(21)30-13-10-26-8-11-29-12-9-26)15-24-25-23(27)19-16-31-22-5-3-2-4-18(19)22/h6-7,14-16H,2-5,8-13H2,1H3,(H,25,27)/b24-15-
• InChIKey: BXTDPOVPPWCYJX-IWIPYMOSSA-N
• XLogP: 3.11
• TPSA: 72.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.57
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The IUPAC name of N-[(Z)-[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 5431219) is N-[(Z)-[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

What is the SMILES notation for N-[(Z)-[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The canonical SMILES for N-[(Z)-[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is COc1cc(/C=N\NC(=O)c2csc3c2CCCC3)ccc1OCCN1CCOCC1.

What is the InChIKey of N-[(Z)-[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The InChIKey is BXTDPOVPPWCYJX-IWIPYMOSSA-N. The full InChI is InChI=1S/C23H29N3O4S/c1-28-21-14-17(6-7-20(21)30-13-10-26-8-11-29-12-9-26)15-24-25-23(27)19-16-31-22-5-3-2-4-18(19)22/h6-7,14-16H,2-5,8-13H2,1H3,(H,25,27)/b24-15-.

What are the key properties of N-[(Z)-[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

N-[(Z)-[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 443.57 g/mol, XLogP of 3.11, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 5431219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).