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

C18H20N4O4S3 — CID 23764796

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

ethyl 2-[[2-[[5-(cyclopropanecarbonylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (PubChem CID 23764796) has the molecular formula C18H20N4O4S3 and a molecular weight of 452.58 g/mol. Its IUPAC name is ethyl 2-[[2-[[5-(cyclopropanecarbonylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[2-[[5-(cyclopropanecarbonylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
• PubChem CID: 23764796
• Molecular Formula: C18H20N4O4S3
• Molecular Weight: 452.58 g/mol
• Exact Mass: 452.06
• IUPAC Name: ethyl 2-[[2-[[5-(cyclopropanecarbonylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(NC(=O)CSc2nnc(NC(=O)C3CC3)s2)sc2c1CCC2
• InChI: InChI=1S/C18H20N4O4S3/c1-2-26-16(25)13-10-4-3-5-11(10)28-15(13)19-12(23)8-27-18-22-21-17(29-18)20-14(24)9-6-7-9/h9H,2-8H2,1H3,(H,19,23)(H,20,21,24)
• InChIKey: NTOUHRCATFSUKW-UHFFFAOYSA-N
• XLogP: 3.34
• TPSA: 110.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.58
LogP ≤ 5	3.34
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-(cyclopropanecarbonylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?

The IUPAC name of ethyl 2-[[2-[[5-(cyclopropanecarbonylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (CID 23764796) is ethyl 2-[[2-[[5-(cyclopropanecarbonylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.

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

The canonical SMILES for ethyl 2-[[2-[[5-(cyclopropanecarbonylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CSc2nnc(NC(=O)C3CC3)s2)sc2c1CCC2.

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

The InChIKey is NTOUHRCATFSUKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O4S3/c1-2-26-16(25)13-10-4-3-5-11(10)28-15(13)19-12(23)8-27-18-22-21-17(29-18)20-14(24)9-6-7-9/h9H,2-8H2,1H3,(H,19,23)(H,20,21,24).

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

ethyl 2-[[2-[[5-(cyclopropanecarbonylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate has a molecular weight of 452.58 g/mol, XLogP of 3.34, 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-(cyclopropanecarbonylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is sourced from PubChem (CID 23764796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).