ethyl 2-[2-[[5-[(4-tert-butylbenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

C26H30N4O4S3 — CID 23769244

About ethyl 2-[2-[[5-[(4-tert-butylbenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

ethyl 2-[2-[[5-[(4-tert-butylbenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (PubChem CID 23769244) has the molecular formula C26H30N4O4S3 and a molecular weight of 558.75 g/mol. Its IUPAC name is ethyl 2-[2-[[5-[(4-tert-butylbenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[2-[[5-[(4-tert-butylbenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
• PubChem CID: 23769244
• Molecular Formula: C26H30N4O4S3
• Molecular Weight: 558.75 g/mol
• Exact Mass: 558.14
• IUPAC Name: ethyl 2-[2-[[5-[(4-tert-butylbenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(NC(=O)C(C)Sc2nnc(NC(=O)c3ccc(C(C)(C)C)cc3)s2)sc2c1CCC2
• InChI: InChI=1S/C26H30N4O4S3/c1-6-34-23(33)19-17-8-7-9-18(17)36-22(19)27-20(31)14(2)35-25-30-29-24(37-25)28-21(32)15-10-12-16(13-11-15)26(3,4)5/h10-14H,6-9H2,1-5H3,(H,27,31)(H,28,29,32)
• InChIKey: VJYALIGHCMQEID-UHFFFAOYSA-N
• XLogP: 5.93
• TPSA: 110.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.75
LogP ≤ 5	5.93
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-[(4-tert-butylbenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?

The IUPAC name of ethyl 2-[2-[[5-[(4-tert-butylbenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (CID 23769244) is ethyl 2-[2-[[5-[(4-tert-butylbenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.

What is the SMILES notation for ethyl 2-[2-[[5-[(4-tert-butylbenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?

The canonical SMILES for ethyl 2-[2-[[5-[(4-tert-butylbenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)C(C)Sc2nnc(NC(=O)c3ccc(C(C)(C)C)cc3)s2)sc2c1CCC2.

What is the InChIKey of ethyl 2-[2-[[5-[(4-tert-butylbenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?

The InChIKey is VJYALIGHCMQEID-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O4S3/c1-6-34-23(33)19-17-8-7-9-18(17)36-22(19)27-20(31)14(2)35-25-30-29-24(37-25)28-21(32)15-10-12-16(13-11-15)26(3,4)5/h10-14H,6-9H2,1-5H3,(H,27,31)(H,28,29,32).

What are the key properties of ethyl 2-[2-[[5-[(4-tert-butylbenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?

ethyl 2-[2-[[5-[(4-tert-butylbenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate has a molecular weight of 558.75 g/mol, XLogP of 5.93, 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-[(4-tert-butylbenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is sourced from PubChem (CID 23769244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).