ethyl 2-[[2-[[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C21H29N5O4S2 — CID 2202776

About ethyl 2-[[2-[[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 2-[[2-[[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 2202776) has the molecular formula C21H29N5O4S2 and a molecular weight of 479.63 g/mol. Its IUPAC name is ethyl 2-[[2-[[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[2-[[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 2202776
• Molecular Formula: C21H29N5O4S2
• Molecular Weight: 479.63 g/mol
• Exact Mass: 479.17
• IUPAC Name: ethyl 2-[[2-[[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(NC(=O)CSc2nnc(CN3CCOCC3)n2C)sc2c1CCCC2
• InChI: InChI=1S/C21H29N5O4S2/c1-3-30-20(28)18-14-6-4-5-7-15(14)32-19(18)22-17(27)13-31-21-24-23-16(25(21)2)12-26-8-10-29-11-9-26/h3-13H2,1-2H3,(H,22,27)
• InChIKey: SSGWXVNJZDZVGI-UHFFFAOYSA-N
• XLogP: 2.50
• TPSA: 98.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.63
LogP ≤ 5	2.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The IUPAC name of ethyl 2-[[2-[[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 2202776) is ethyl 2-[[2-[[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

What is the SMILES notation for ethyl 2-[[2-[[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The canonical SMILES for ethyl 2-[[2-[[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CSc2nnc(CN3CCOCC3)n2C)sc2c1CCCC2.

What is the InChIKey of ethyl 2-[[2-[[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The InChIKey is SSGWXVNJZDZVGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O4S2/c1-3-30-20(28)18-14-6-4-5-7-15(14)32-19(18)22-17(27)13-31-21-24-23-16(25(21)2)12-26-8-10-29-11-9-26/h3-13H2,1-2H3,(H,22,27).

What are the key properties of ethyl 2-[[2-[[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

ethyl 2-[[2-[[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 479.63 g/mol, XLogP of 2.50, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[2-[[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 2202776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).