N'-[2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)acetyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide

C23H27N3O3S — CID 55428102

About N'-[2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)acetyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide

N'-[2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)acetyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide (PubChem CID 55428102) has the molecular formula C23H27N3O3S and a molecular weight of 425.55 g/mol. Its IUPAC name is N'-[2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)acetyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide.

Molecular Properties

• Compound Name: N'-[2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)acetyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide
• PubChem CID: 55428102
• Molecular Formula: C23H27N3O3S
• Molecular Weight: 425.55 g/mol
• Exact Mass: 425.18
• IUPAC Name: N'-[2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)acetyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide
• SMILES: CC(=O)N1CCc2ccccc2C1CC(=O)NNC(=O)c1cc2c(s1)CCCCC2
• InChI: InChI=1S/C23H27N3O3S/c1-15(27)26-12-11-16-7-5-6-9-18(16)19(26)14-22(28)24-25-23(29)21-13-17-8-3-2-4-10-20(17)30-21/h5-7,9,13,19H,2-4,8,10-12,14H2,1H3,(H,24,28)(H,25,29)
• InChIKey: HGHKWKQMNZMUBN-UHFFFAOYSA-N
• XLogP: 3.31
• TPSA: 78.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.55
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N'-[2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)acetyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide?

The IUPAC name of N'-[2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)acetyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide (CID 55428102) is N'-[2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)acetyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide.

What is the SMILES notation for N'-[2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)acetyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide?

The canonical SMILES for N'-[2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)acetyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide is CC(=O)N1CCc2ccccc2C1CC(=O)NNC(=O)c1cc2c(s1)CCCCC2.

What is the InChIKey of N'-[2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)acetyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide?

The InChIKey is HGHKWKQMNZMUBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O3S/c1-15(27)26-12-11-16-7-5-6-9-18(16)19(26)14-22(28)24-25-23(29)21-13-17-8-3-2-4-10-20(17)30-21/h5-7,9,13,19H,2-4,8,10-12,14H2,1H3,(H,24,28)(H,25,29).

What are the key properties of N'-[2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)acetyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide?

N'-[2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)acetyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide has a molecular weight of 425.55 g/mol, XLogP of 3.31, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)acetyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide is sourced from PubChem (CID 55428102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).