ethyl 2-[2-[[2-(tetrazol-1-yl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonyl]amino]-1,3-thiazol-4-yl]acetate

C16H16N6O3S2 — CID 45493676

About ethyl 2-[2-[[2-(tetrazol-1-yl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonyl]amino]-1,3-thiazol-4-yl]acetate

ethyl 2-[2-[[2-(tetrazol-1-yl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonyl]amino]-1,3-thiazol-4-yl]acetate (PubChem CID 45493676) has the molecular formula C16H16N6O3S2 and a molecular weight of 404.48 g/mol. Its IUPAC name is ethyl 2-[2-[[2-(tetrazol-1-yl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonyl]amino]-1,3-thiazol-4-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[2-[[2-(tetrazol-1-yl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonyl]amino]-1,3-thiazol-4-yl]acetate
• PubChem CID: 45493676
• Molecular Formula: C16H16N6O3S2
• Molecular Weight: 404.48 g/mol
• Exact Mass: 404.07
• IUPAC Name: ethyl 2-[2-[[2-(tetrazol-1-yl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonyl]amino]-1,3-thiazol-4-yl]acetate
• SMILES: CCOC(=O)Cc1csc(NC(=O)c2c(-n3cnnn3)sc3c2CCC3)n1
• InChI: InChI=1S/C16H16N6O3S2/c1-2-25-12(23)6-9-7-26-16(18-9)19-14(24)13-10-4-3-5-11(10)27-15(13)22-8-17-20-21-22/h7-8H,2-6H2,1H3,(H,18,19,24)
• InChIKey: JLVDUIIYIHAAGD-UHFFFAOYSA-N
• XLogP: 2.03
• TPSA: 111.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	404.48
LogP ≤ 5	2.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[2-(tetrazol-1-yl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonyl]amino]-1,3-thiazol-4-yl]acetate?

The IUPAC name of ethyl 2-[2-[[2-(tetrazol-1-yl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonyl]amino]-1,3-thiazol-4-yl]acetate (CID 45493676) is ethyl 2-[2-[[2-(tetrazol-1-yl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonyl]amino]-1,3-thiazol-4-yl]acetate.

What is the SMILES notation for ethyl 2-[2-[[2-(tetrazol-1-yl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonyl]amino]-1,3-thiazol-4-yl]acetate?

The canonical SMILES for ethyl 2-[2-[[2-(tetrazol-1-yl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonyl]amino]-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(NC(=O)c2c(-n3cnnn3)sc3c2CCC3)n1.

What is the InChIKey of ethyl 2-[2-[[2-(tetrazol-1-yl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonyl]amino]-1,3-thiazol-4-yl]acetate?

The InChIKey is JLVDUIIYIHAAGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N6O3S2/c1-2-25-12(23)6-9-7-26-16(18-9)19-14(24)13-10-4-3-5-11(10)27-15(13)22-8-17-20-21-22/h7-8H,2-6H2,1H3,(H,18,19,24).

What are the key properties of ethyl 2-[2-[[2-(tetrazol-1-yl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonyl]amino]-1,3-thiazol-4-yl]acetate?

ethyl 2-[2-[[2-(tetrazol-1-yl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonyl]amino]-1,3-thiazol-4-yl]acetate has a molecular weight of 404.48 g/mol, XLogP of 2.03, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-[[2-(tetrazol-1-yl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonyl]amino]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 45493676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).