ethyl 2-[[2-[[5-(2-methylpropanoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate

C20H26N4O4S3 — CID 23736239

About ethyl 2-[[2-[[5-(2-methylpropanoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate

ethyl 2-[[2-[[5-(2-methylpropanoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate (PubChem CID 23736239) has the molecular formula C20H26N4O4S3 and a molecular weight of 482.65 g/mol. Its IUPAC name is ethyl 2-[[2-[[5-(2-methylpropanoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[2-[[5-(2-methylpropanoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
• PubChem CID: 23736239
• Molecular Formula: C20H26N4O4S3
• Molecular Weight: 482.65 g/mol
• Exact Mass: 482.11
• IUPAC Name: ethyl 2-[[2-[[5-(2-methylpropanoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(NC(=O)CSc2nnc(NC(=O)C(C)C)s2)sc2c1CCCCC2
• InChI: InChI=1S/C20H26N4O4S3/c1-4-28-18(27)15-12-8-6-5-7-9-13(12)30-17(15)21-14(25)10-29-20-24-23-19(31-20)22-16(26)11(2)3/h11H,4-10H2,1-3H3,(H,21,25)(H,22,23,26)
• InChIKey: NRQBNCIEOININR-UHFFFAOYSA-N
• XLogP: 4.37
• TPSA: 110.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.65
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of ethyl 2-[[2-[[5-(2-methylpropanoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate (CID 23736239) is ethyl 2-[[2-[[5-(2-methylpropanoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate.

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

The canonical SMILES for ethyl 2-[[2-[[5-(2-methylpropanoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CSc2nnc(NC(=O)C(C)C)s2)sc2c1CCCCC2.

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

The InChIKey is NRQBNCIEOININR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O4S3/c1-4-28-18(27)15-12-8-6-5-7-9-13(12)30-17(15)21-14(25)10-29-20-24-23-19(31-20)22-16(26)11(2)3/h11H,4-10H2,1-3H3,(H,21,25)(H,22,23,26).

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

ethyl 2-[[2-[[5-(2-methylpropanoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate has a molecular weight of 482.65 g/mol, XLogP of 4.37, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[2-[[5-(2-methylpropanoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate is sourced from PubChem (CID 23736239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).