2-[1-[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]-2-(2H-tetrazol-5-yl)ethyl]sulfanylacetamide

C21H19ClN6O2S — CID 70422381

About 2-[1-[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]-2-(2H-tetrazol-5-yl)ethyl]sulfanylacetamide

2-[1-[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]-2-(2H-tetrazol-5-yl)ethyl]sulfanylacetamide (PubChem CID 70422381) has the molecular formula C21H19ClN6O2S and a molecular weight of 454.94 g/mol. Its IUPAC name is 2-[1-[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]-2-(2H-tetrazol-5-yl)ethyl]sulfanylacetamide.

Molecular Properties

• Compound Name: 2-[1-[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]-2-(2H-tetrazol-5-yl)ethyl]sulfanylacetamide
• PubChem CID: 70422381
• Molecular Formula: C21H19ClN6O2S
• Molecular Weight: 454.94 g/mol
• Exact Mass: 454.10
• IUPAC Name: 2-[1-[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]-2-(2H-tetrazol-5-yl)ethyl]sulfanylacetamide
• SMILES: NC(=O)CSC(Cc1nn[nH]n1)c1cccc(OCc2ccc3ccc(Cl)cc3n2)c1
• InChI: InChI=1S/C21H19ClN6O2S/c22-15-6-4-13-5-7-16(24-18(13)9-15)11-30-17-3-1-2-14(8-17)19(31-12-20(23)29)10-21-25-27-28-26-21/h1-9,19H,10-12H2,(H2,23,29)(H,25,26,27,28)
• InChIKey: VTZRGIYITXHIIB-UHFFFAOYSA-N
• XLogP: 3.48
• TPSA: 119.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.94
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]-2-(2H-tetrazol-5-yl)ethyl]sulfanylacetamide?

The IUPAC name of 2-[1-[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]-2-(2H-tetrazol-5-yl)ethyl]sulfanylacetamide (CID 70422381) is 2-[1-[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]-2-(2H-tetrazol-5-yl)ethyl]sulfanylacetamide.

What is the SMILES notation for 2-[1-[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]-2-(2H-tetrazol-5-yl)ethyl]sulfanylacetamide?

The canonical SMILES for 2-[1-[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]-2-(2H-tetrazol-5-yl)ethyl]sulfanylacetamide is NC(=O)CSC(Cc1nn[nH]n1)c1cccc(OCc2ccc3ccc(Cl)cc3n2)c1.

What is the InChIKey of 2-[1-[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]-2-(2H-tetrazol-5-yl)ethyl]sulfanylacetamide?

The InChIKey is VTZRGIYITXHIIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN6O2S/c22-15-6-4-13-5-7-16(24-18(13)9-15)11-30-17-3-1-2-14(8-17)19(31-12-20(23)29)10-21-25-27-28-26-21/h1-9,19H,10-12H2,(H2,23,29)(H,25,26,27,28).

What are the key properties of 2-[1-[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]-2-(2H-tetrazol-5-yl)ethyl]sulfanylacetamide?

2-[1-[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]-2-(2H-tetrazol-5-yl)ethyl]sulfanylacetamide has a molecular weight of 454.94 g/mol, XLogP of 3.48, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]-2-(2H-tetrazol-5-yl)ethyl]sulfanylacetamide is sourced from PubChem (CID 70422381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).