2-(4-chlorophenoxy)-N'-[2-[3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanylacetyl]acetohydrazide

C26H27ClN4O4S — CID 16544632

About 2-(4-chlorophenoxy)-N'-[2-[3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanylacetyl]acetohydrazide

2-(4-chlorophenoxy)-N'-[2-[3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanylacetyl]acetohydrazide (PubChem CID 16544632) has the molecular formula C26H27ClN4O4S and a molecular weight of 527.05 g/mol. Its IUPAC name is 2-(4-chlorophenoxy)-N'-[2-[3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanylacetyl]acetohydrazide.

Molecular Properties

• Compound Name: 2-(4-chlorophenoxy)-N'-[2-[3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanylacetyl]acetohydrazide
• PubChem CID: 16544632
• Molecular Formula: C26H27ClN4O4S
• Molecular Weight: 527.05 g/mol
• Exact Mass: 526.14
• IUPAC Name: 2-(4-chlorophenoxy)-N'-[2-[3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanylacetyl]acetohydrazide
• SMILES: O=C(COc1ccc(Cl)cc1)NNC(=O)CSc1nc2ccccc2c(=O)n1CCC1=CCCCC1
• InChI: InChI=1S/C26H27ClN4O4S/c27-19-10-12-20(13-11-19)35-16-23(32)29-30-24(33)17-36-26-28-22-9-5-4-8-21(22)25(34)31(26)15-14-18-6-2-1-3-7-18/h4-6,8-13H,1-3,7,14-17H2,(H,29,32)(H,30,33)
• InChIKey: NTTQFIIWKHNPEH-UHFFFAOYSA-N
• XLogP: 4.26
• TPSA: 102.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.05
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenoxy)-N'-[2-[3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanylacetyl]acetohydrazide?

The IUPAC name of 2-(4-chlorophenoxy)-N'-[2-[3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanylacetyl]acetohydrazide (CID 16544632) is 2-(4-chlorophenoxy)-N'-[2-[3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanylacetyl]acetohydrazide.

What is the SMILES notation for 2-(4-chlorophenoxy)-N'-[2-[3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanylacetyl]acetohydrazide?

The canonical SMILES for 2-(4-chlorophenoxy)-N'-[2-[3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanylacetyl]acetohydrazide is O=C(COc1ccc(Cl)cc1)NNC(=O)CSc1nc2ccccc2c(=O)n1CCC1=CCCCC1.

What is the InChIKey of 2-(4-chlorophenoxy)-N'-[2-[3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanylacetyl]acetohydrazide?

The InChIKey is NTTQFIIWKHNPEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN4O4S/c27-19-10-12-20(13-11-19)35-16-23(32)29-30-24(33)17-36-26-28-22-9-5-4-8-21(22)25(34)31(26)15-14-18-6-2-1-3-7-18/h4-6,8-13H,1-3,7,14-17H2,(H,29,32)(H,30,33).

What are the key properties of 2-(4-chlorophenoxy)-N'-[2-[3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanylacetyl]acetohydrazide?

2-(4-chlorophenoxy)-N'-[2-[3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanylacetyl]acetohydrazide has a molecular weight of 527.05 g/mol, XLogP of 4.26, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-chlorophenoxy)-N'-[2-[3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanylacetyl]acetohydrazide is sourced from PubChem (CID 16544632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).