N-(5-chloro-2-methoxyphenyl)-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)quinazolin-4-yl]sulfanylacetamide

C26H23ClN4O2S — CID 46377230

About N-(5-chloro-2-methoxyphenyl)-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)quinazolin-4-yl]sulfanylacetamide

N-(5-chloro-2-methoxyphenyl)-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)quinazolin-4-yl]sulfanylacetamide (PubChem CID 46377230) has the molecular formula C26H23ClN4O2S and a molecular weight of 491.02 g/mol. Its IUPAC name is N-(5-chloro-2-methoxyphenyl)-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)quinazolin-4-yl]sulfanylacetamide.

Molecular Properties

• Compound Name: N-(5-chloro-2-methoxyphenyl)-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)quinazolin-4-yl]sulfanylacetamide
• PubChem CID: 46377230
• Molecular Formula: C26H23ClN4O2S
• Molecular Weight: 491.02 g/mol
• Exact Mass: 490.12
• IUPAC Name: N-(5-chloro-2-methoxyphenyl)-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)quinazolin-4-yl]sulfanylacetamide
• SMILES: COc1ccc(Cl)cc1NC(=O)CSc1nc(N2CCc3ccccc3C2)nc2ccccc12
• InChI: InChI=1S/C26H23ClN4O2S/c1-33-23-11-10-19(27)14-22(23)28-24(32)16-34-25-20-8-4-5-9-21(20)29-26(30-25)31-13-12-17-6-2-3-7-18(17)15-31/h2-11,14H,12-13,15-16H2,1H3,(H,28,32)
• InChIKey: CSZJCTYRVINQQP-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 67.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.02
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-methoxyphenyl)-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)quinazolin-4-yl]sulfanylacetamide?

The IUPAC name of N-(5-chloro-2-methoxyphenyl)-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)quinazolin-4-yl]sulfanylacetamide (CID 46377230) is N-(5-chloro-2-methoxyphenyl)-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)quinazolin-4-yl]sulfanylacetamide.

What is the SMILES notation for N-(5-chloro-2-methoxyphenyl)-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)quinazolin-4-yl]sulfanylacetamide?

The canonical SMILES for N-(5-chloro-2-methoxyphenyl)-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)quinazolin-4-yl]sulfanylacetamide is COc1ccc(Cl)cc1NC(=O)CSc1nc(N2CCc3ccccc3C2)nc2ccccc12.

What is the InChIKey of N-(5-chloro-2-methoxyphenyl)-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)quinazolin-4-yl]sulfanylacetamide?

The InChIKey is CSZJCTYRVINQQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClN4O2S/c1-33-23-11-10-19(27)14-22(23)28-24(32)16-34-25-20-8-4-5-9-21(20)29-26(30-25)31-13-12-17-6-2-3-7-18(17)15-31/h2-11,14H,12-13,15-16H2,1H3,(H,28,32).

What are the key properties of N-(5-chloro-2-methoxyphenyl)-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)quinazolin-4-yl]sulfanylacetamide?

N-(5-chloro-2-methoxyphenyl)-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)quinazolin-4-yl]sulfanylacetamide has a molecular weight of 491.02 g/mol, XLogP of 5.59, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-chloro-2-methoxyphenyl)-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)quinazolin-4-yl]sulfanylacetamide is sourced from PubChem (CID 46377230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).