methyl 2-[[2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfonyl]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate

C21H20ClN3O6S2 — CID 3532960

About methyl 2-[[2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfonyl]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate

methyl 2-[[2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfonyl]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate (PubChem CID 3532960) has the molecular formula C21H20ClN3O6S2 and a molecular weight of 509.99 g/mol. Its IUPAC name is methyl 2-[[2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfonyl]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[[2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfonyl]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
• PubChem CID: 3532960
• Molecular Formula: C21H20ClN3O6S2
• Molecular Weight: 509.99 g/mol
• Exact Mass: 509.05
• IUPAC Name: methyl 2-[[2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfonyl]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
• SMILES: COC(=O)c1c(NC(=O)CS(=O)(=O)c2nnc(-c3cccc(Cl)c3)o2)sc2c1CCCCC2
• InChI: InChI=1S/C21H20ClN3O6S2/c1-30-20(27)17-14-8-3-2-4-9-15(14)32-19(17)23-16(26)11-33(28,29)21-25-24-18(31-21)12-6-5-7-13(22)10-12/h5-7,10H,2-4,8-9,11H2,1H3,(H,23,26)
• InChIKey: DQIKLOIUTGJSLY-UHFFFAOYSA-N
• XLogP: 3.92
• TPSA: 128.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.99
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfonyl]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?

The IUPAC name of methyl 2-[[2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfonyl]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate (CID 3532960) is methyl 2-[[2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfonyl]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate.

What is the SMILES notation for methyl 2-[[2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfonyl]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?

The canonical SMILES for methyl 2-[[2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfonyl]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate is COC(=O)c1c(NC(=O)CS(=O)(=O)c2nnc(-c3cccc(Cl)c3)o2)sc2c1CCCCC2.

What is the InChIKey of methyl 2-[[2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfonyl]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?

The InChIKey is DQIKLOIUTGJSLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O6S2/c1-30-20(27)17-14-8-3-2-4-9-15(14)32-19(17)23-16(26)11-33(28,29)21-25-24-18(31-21)12-6-5-7-13(22)10-12/h5-7,10H,2-4,8-9,11H2,1H3,(H,23,26).

What are the key properties of methyl 2-[[2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfonyl]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?

methyl 2-[[2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfonyl]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate has a molecular weight of 509.99 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfonyl]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate is sourced from PubChem (CID 3532960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).