N-[(Z)-[1-[(2,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide

C26H18Cl2N4O3S — CID 126389503

About N-[(Z)-[1-[(2,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide

N-[(Z)-[1-[(2,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide (PubChem CID 126389503) has the molecular formula C26H18Cl2N4O3S and a molecular weight of 537.43 g/mol. Its IUPAC name is N-[(Z)-[1-[(2,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[(Z)-[1-[(2,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
• PubChem CID: 126389503
• Molecular Formula: C26H18Cl2N4O3S
• Molecular Weight: 537.43 g/mol
• Exact Mass: 536.05
• IUPAC Name: N-[(Z)-[1-[(2,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
• SMILES: Cc1c(/C=N\NC(=O)c2cc3cc([N+](=O)[O-])ccc3s2)c2ccccc2n1Cc1ccc(Cl)cc1Cl
• InChI: InChI=1S/C26H18Cl2N4O3S/c1-15-21(13-29-30-26(33)25-11-17-10-19(32(34)35)8-9-24(17)36-25)20-4-2-3-5-23(20)31(15)14-16-6-7-18(27)12-22(16)28/h2-13H,14H2,1H3,(H,30,33)/b29-13-
• InChIKey: GVAZTMLQDDZZNU-DBFSUHOCSA-N
• XLogP: 7.19
• TPSA: 89.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.43
LogP ≤ 5	7.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[1-[(2,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide?

The IUPAC name of N-[(Z)-[1-[(2,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide (CID 126389503) is N-[(Z)-[1-[(2,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide.

What is the SMILES notation for N-[(Z)-[1-[(2,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide?

The canonical SMILES for N-[(Z)-[1-[(2,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide is Cc1c(/C=N\NC(=O)c2cc3cc([N+](=O)[O-])ccc3s2)c2ccccc2n1Cc1ccc(Cl)cc1Cl.

What is the InChIKey of N-[(Z)-[1-[(2,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide?

The InChIKey is GVAZTMLQDDZZNU-DBFSUHOCSA-N. The full InChI is InChI=1S/C26H18Cl2N4O3S/c1-15-21(13-29-30-26(33)25-11-17-10-19(32(34)35)8-9-24(17)36-25)20-4-2-3-5-23(20)31(15)14-16-6-7-18(27)12-22(16)28/h2-13H,14H2,1H3,(H,30,33)/b29-13-.

What are the key properties of N-[(Z)-[1-[(2,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide?

N-[(Z)-[1-[(2,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide has a molecular weight of 537.43 g/mol, XLogP of 7.19, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-[1-[(2,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 126389503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).