3-chloro-N-[2-[3-[4-[[formyl-[(2-methylpropan-2-yl)oxy]amino]methyl]phenyl]propyl-methylamino]ethyl]-1-benzothiophene-2-carboxamide

C27H34ClN3O3S — CID 87983139

About 3-chloro-N-[2-[3-[4-[[formyl-[(2-methylpropan-2-yl)oxy]amino]methyl]phenyl]propyl-methylamino]ethyl]-1-benzothiophene-2-carboxamide

3-chloro-N-[2-[3-[4-[[formyl-[(2-methylpropan-2-yl)oxy]amino]methyl]phenyl]propyl-methylamino]ethyl]-1-benzothiophene-2-carboxamide (PubChem CID 87983139) has the molecular formula C27H34ClN3O3S and a molecular weight of 516.11 g/mol. Its IUPAC name is 3-chloro-N-[2-[3-[4-[[formyl-[(2-methylpropan-2-yl)oxy]amino]methyl]phenyl]propyl-methylamino]ethyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

• Compound Name: 3-chloro-N-[2-[3-[4-[[formyl-[(2-methylpropan-2-yl)oxy]amino]methyl]phenyl]propyl-methylamino]ethyl]-1-benzothiophene-2-carboxamide
• PubChem CID: 87983139
• Molecular Formula: C27H34ClN3O3S
• Molecular Weight: 516.11 g/mol
• Exact Mass: 515.20
• IUPAC Name: 3-chloro-N-[2-[3-[4-[[formyl-[(2-methylpropan-2-yl)oxy]amino]methyl]phenyl]propyl-methylamino]ethyl]-1-benzothiophene-2-carboxamide
• SMILES: CN(CCCc1ccc(CN(C=O)OC(C)(C)C)cc1)CCNC(=O)c1sc2ccccc2c1Cl
• InChI: InChI=1S/C27H34ClN3O3S/c1-27(2,3)34-31(19-32)18-21-13-11-20(12-14-21)8-7-16-30(4)17-15-29-26(33)25-24(28)22-9-5-6-10-23(22)35-25/h5-6,9-14,19H,7-8,15-18H2,1-4H3,(H,29,33)
• InChIKey: CSCXBFIYVXGQCQ-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 61.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.11
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[2-[3-[4-[[formyl-[(2-methylpropan-2-yl)oxy]amino]methyl]phenyl]propyl-methylamino]ethyl]-1-benzothiophene-2-carboxamide?

The IUPAC name of 3-chloro-N-[2-[3-[4-[[formyl-[(2-methylpropan-2-yl)oxy]amino]methyl]phenyl]propyl-methylamino]ethyl]-1-benzothiophene-2-carboxamide (CID 87983139) is 3-chloro-N-[2-[3-[4-[[formyl-[(2-methylpropan-2-yl)oxy]amino]methyl]phenyl]propyl-methylamino]ethyl]-1-benzothiophene-2-carboxamide.

What is the SMILES notation for 3-chloro-N-[2-[3-[4-[[formyl-[(2-methylpropan-2-yl)oxy]amino]methyl]phenyl]propyl-methylamino]ethyl]-1-benzothiophene-2-carboxamide?

The canonical SMILES for 3-chloro-N-[2-[3-[4-[[formyl-[(2-methylpropan-2-yl)oxy]amino]methyl]phenyl]propyl-methylamino]ethyl]-1-benzothiophene-2-carboxamide is CN(CCCc1ccc(CN(C=O)OC(C)(C)C)cc1)CCNC(=O)c1sc2ccccc2c1Cl.

What is the InChIKey of 3-chloro-N-[2-[3-[4-[[formyl-[(2-methylpropan-2-yl)oxy]amino]methyl]phenyl]propyl-methylamino]ethyl]-1-benzothiophene-2-carboxamide?

The InChIKey is CSCXBFIYVXGQCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34ClN3O3S/c1-27(2,3)34-31(19-32)18-21-13-11-20(12-14-21)8-7-16-30(4)17-15-29-26(33)25-24(28)22-9-5-6-10-23(22)35-25/h5-6,9-14,19H,7-8,15-18H2,1-4H3,(H,29,33).

What are the key properties of 3-chloro-N-[2-[3-[4-[[formyl-[(2-methylpropan-2-yl)oxy]amino]methyl]phenyl]propyl-methylamino]ethyl]-1-benzothiophene-2-carboxamide?

3-chloro-N-[2-[3-[4-[[formyl-[(2-methylpropan-2-yl)oxy]amino]methyl]phenyl]propyl-methylamino]ethyl]-1-benzothiophene-2-carboxamide has a molecular weight of 516.11 g/mol, XLogP of 5.54, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N-[2-[3-[4-[[formyl-[(2-methylpropan-2-yl)oxy]amino]methyl]phenyl]propyl-methylamino]ethyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 87983139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).