methyl 2-[[2-(3-chlorophenoxy)acetyl]amino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate

C24H22ClNO4S — CID 19227757

About methyl 2-[[2-(3-chlorophenoxy)acetyl]amino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate

methyl 2-[[2-(3-chlorophenoxy)acetyl]amino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate (PubChem CID 19227757) has the molecular formula C24H22ClNO4S and a molecular weight of 455.96 g/mol. Its IUPAC name is methyl 2-[[2-(3-chlorophenoxy)acetyl]amino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[[2-(3-chlorophenoxy)acetyl]amino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate
• PubChem CID: 19227757
• Molecular Formula: C24H22ClNO4S
• Molecular Weight: 455.96 g/mol
• Exact Mass: 455.10
• IUPAC Name: methyl 2-[[2-(3-chlorophenoxy)acetyl]amino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate
• SMILES: COC(=O)c1c(-c2ccc3c(c2)CCCC3)csc1NC(=O)COc1cccc(Cl)c1
• InChI: InChI=1S/C24H22ClNO4S/c1-29-24(28)22-20(17-10-9-15-5-2-3-6-16(15)11-17)14-31-23(22)26-21(27)13-30-19-8-4-7-18(25)12-19/h4,7-12,14H,2-3,5-6,13H2,1H3,(H,26,27)
• InChIKey: GPQWOGFVYNDNCT-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 64.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.96
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(3-chlorophenoxy)acetyl]amino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate?

The IUPAC name of methyl 2-[[2-(3-chlorophenoxy)acetyl]amino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate (CID 19227757) is methyl 2-[[2-(3-chlorophenoxy)acetyl]amino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate.

What is the SMILES notation for methyl 2-[[2-(3-chlorophenoxy)acetyl]amino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate?

The canonical SMILES for methyl 2-[[2-(3-chlorophenoxy)acetyl]amino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate is COC(=O)c1c(-c2ccc3c(c2)CCCC3)csc1NC(=O)COc1cccc(Cl)c1.

What is the InChIKey of methyl 2-[[2-(3-chlorophenoxy)acetyl]amino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate?

The InChIKey is GPQWOGFVYNDNCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClNO4S/c1-29-24(28)22-20(17-10-9-15-5-2-3-6-16(15)11-17)14-31-23(22)26-21(27)13-30-19-8-4-7-18(25)12-19/h4,7-12,14H,2-3,5-6,13H2,1H3,(H,26,27).

What are the key properties of methyl 2-[[2-(3-chlorophenoxy)acetyl]amino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate?

methyl 2-[[2-(3-chlorophenoxy)acetyl]amino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate has a molecular weight of 455.96 g/mol, XLogP of 5.75, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[2-(3-chlorophenoxy)acetyl]amino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate is sourced from PubChem (CID 19227757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).