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

C21H21N3O4S3 — CID 5061419

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

methyl 2-[[2-[[5-(2-thiophen-2-ylethenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate (PubChem CID 5061419) has the molecular formula C21H21N3O4S3 and a molecular weight of 475.62 g/mol. Its IUPAC name is methyl 2-[[2-[[5-(2-thiophen-2-ylethenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[[2-[[5-(2-thiophen-2-ylethenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
• PubChem CID: 5061419
• Molecular Formula: C21H21N3O4S3
• Molecular Weight: 475.62 g/mol
• Exact Mass: 475.07
• IUPAC Name: methyl 2-[[2-[[5-(2-thiophen-2-ylethenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
• SMILES: COC(=O)c1c(NC(=O)CSc2nnc(C=Cc3cccs3)o2)sc2c1CCCCC2
• InChI: InChI=1S/C21H21N3O4S3/c1-27-20(26)18-14-7-3-2-4-8-15(14)31-19(18)22-16(25)12-30-21-24-23-17(28-21)10-9-13-6-5-11-29-13/h5-6,9-11H,2-4,7-8,12H2,1H3,(H,22,25)
• InChIKey: NKHRGEDCVMJTIW-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 94.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.62
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of methyl 2-[[2-[[5-(2-thiophen-2-ylethenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate (CID 5061419) is methyl 2-[[2-[[5-(2-thiophen-2-ylethenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate.

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

The canonical SMILES for methyl 2-[[2-[[5-(2-thiophen-2-ylethenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate is COC(=O)c1c(NC(=O)CSc2nnc(C=Cc3cccs3)o2)sc2c1CCCCC2.

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

The InChIKey is NKHRGEDCVMJTIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4S3/c1-27-20(26)18-14-7-3-2-4-8-15(14)31-19(18)22-16(25)12-30-21-24-23-17(28-21)10-9-13-6-5-11-29-13/h5-6,9-11H,2-4,7-8,12H2,1H3,(H,22,25).

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

methyl 2-[[2-[[5-(2-thiophen-2-ylethenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate has a molecular weight of 475.62 g/mol, XLogP of 5.15, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[2-[[5-(2-thiophen-2-ylethenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate is sourced from PubChem (CID 5061419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).