2-[cyclopropyl(quinolin-8-ylsulfonyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide

C30H33N3O5S2 — CID 3672193

About 2-[cyclopropyl(quinolin-8-ylsulfonyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide

2-[cyclopropyl(quinolin-8-ylsulfonyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide (PubChem CID 3672193) has the molecular formula C30H33N3O5S2 and a molecular weight of 579.74 g/mol. Its IUPAC name is 2-[cyclopropyl(quinolin-8-ylsulfonyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide.

Molecular Properties

• Compound Name: 2-[cyclopropyl(quinolin-8-ylsulfonyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide
• PubChem CID: 3672193
• Molecular Formula: C30H33N3O5S2
• Molecular Weight: 579.74 g/mol
• Exact Mass: 579.19
• IUPAC Name: 2-[cyclopropyl(quinolin-8-ylsulfonyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide
• SMILES: COc1ccc(CCN(Cc2ccc(C)s2)C(=O)CN(C2CC2)S(=O)(=O)c2cccc3cccnc23)cc1OC
• InChI: InChI=1S/C30H33N3O5S2/c1-21-9-13-25(39-21)19-32(17-15-22-10-14-26(37-2)27(18-22)38-3)29(34)20-33(24-11-12-24)40(35,36)28-8-4-6-23-7-5-16-31-30(23)28/h4-10,13-14,16,18,24H,11-12,15,17,19-20H2,1-3H3
• InChIKey: MRQHNEPSNNOLPU-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 89.04 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.74
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[cyclopropyl(quinolin-8-ylsulfonyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide?

The IUPAC name of 2-[cyclopropyl(quinolin-8-ylsulfonyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide (CID 3672193) is 2-[cyclopropyl(quinolin-8-ylsulfonyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide.

What is the SMILES notation for 2-[cyclopropyl(quinolin-8-ylsulfonyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide?

The canonical SMILES for 2-[cyclopropyl(quinolin-8-ylsulfonyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide is COc1ccc(CCN(Cc2ccc(C)s2)C(=O)CN(C2CC2)S(=O)(=O)c2cccc3cccnc23)cc1OC.

What is the InChIKey of 2-[cyclopropyl(quinolin-8-ylsulfonyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide?

The InChIKey is MRQHNEPSNNOLPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N3O5S2/c1-21-9-13-25(39-21)19-32(17-15-22-10-14-26(37-2)27(18-22)38-3)29(34)20-33(24-11-12-24)40(35,36)28-8-4-6-23-7-5-16-31-30(23)28/h4-10,13-14,16,18,24H,11-12,15,17,19-20H2,1-3H3.

What are the key properties of 2-[cyclopropyl(quinolin-8-ylsulfonyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide?

2-[cyclopropyl(quinolin-8-ylsulfonyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide has a molecular weight of 579.74 g/mol, XLogP of 5.05, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[cyclopropyl(quinolin-8-ylsulfonyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide is sourced from PubChem (CID 3672193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).