(2R)-2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(3-methoxyphenyl)propanamide

C22H22N4O3S — CID 40973914

About (2R)-2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(3-methoxyphenyl)propanamide

(2R)-2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(3-methoxyphenyl)propanamide (PubChem CID 40973914) has the molecular formula C22H22N4O3S and a molecular weight of 422.51 g/mol. Its IUPAC name is (2R)-2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(3-methoxyphenyl)propanamide.

Molecular Properties

• Compound Name: (2R)-2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(3-methoxyphenyl)propanamide
• PubChem CID: 40973914
• Molecular Formula: C22H22N4O3S
• Molecular Weight: 422.51 g/mol
• Exact Mass: 422.14
• IUPAC Name: (2R)-2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(3-methoxyphenyl)propanamide
• SMILES: COc1cccc(NC(=O)[C@@H](C)Sc2nnc3cc(C)c4ccc(OC)cc4n23)c1
• InChI: InChI=1S/C22H22N4O3S/c1-13-10-20-24-25-22(26(20)19-12-17(29-4)8-9-18(13)19)30-14(2)21(27)23-15-6-5-7-16(11-15)28-3/h5-12,14H,1-4H3,(H,23,27)/t14-/m1/s1
• InChIKey: WRUSGVNUSXOGDQ-CQSZACIVSA-N
• XLogP: 4.33
• TPSA: 77.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.51
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(3-methoxyphenyl)propanamide?

The IUPAC name of (2R)-2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(3-methoxyphenyl)propanamide (CID 40973914) is (2R)-2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(3-methoxyphenyl)propanamide.

What is the SMILES notation for (2R)-2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(3-methoxyphenyl)propanamide?

The canonical SMILES for (2R)-2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(3-methoxyphenyl)propanamide is COc1cccc(NC(=O)[C@@H](C)Sc2nnc3cc(C)c4ccc(OC)cc4n23)c1.

What is the InChIKey of (2R)-2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(3-methoxyphenyl)propanamide?

The InChIKey is WRUSGVNUSXOGDQ-CQSZACIVSA-N. The full InChI is InChI=1S/C22H22N4O3S/c1-13-10-20-24-25-22(26(20)19-12-17(29-4)8-9-18(13)19)30-14(2)21(27)23-15-6-5-7-16(11-15)28-3/h5-12,14H,1-4H3,(H,23,27)/t14-/m1/s1.

What are the key properties of (2R)-2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(3-methoxyphenyl)propanamide?

(2R)-2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(3-methoxyphenyl)propanamide has a molecular weight of 422.51 g/mol, XLogP of 4.33, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(3-methoxyphenyl)propanamide is sourced from PubChem (CID 40973914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).