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

C27H33N5O4S2 — CID 126355431

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

ethyl 2-[[2-[[5-[(1R)-1-benzamido-2-methylpropyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 126355431) has the molecular formula C27H33N5O4S2 and a molecular weight of 555.73 g/mol. Its IUPAC name is ethyl 2-[[2-[[5-[(1R)-1-benzamido-2-methylpropyl]-4-methyl-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-[[5-[(1R)-1-benzamido-2-methylpropyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 126355431
• Molecular Formula: C27H33N5O4S2
• Molecular Weight: 555.73 g/mol
• Exact Mass: 555.20
• IUPAC Name: ethyl 2-[[2-[[5-[(1R)-1-benzamido-2-methylpropyl]-4-methyl-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([C@H](NC(=O)c3ccccc3)C(C)C)n2C)sc2c1CCCC2
• InChI: InChI=1S/C27H33N5O4S2/c1-5-36-26(35)21-18-13-9-10-14-19(18)38-25(21)28-20(33)15-37-27-31-30-23(32(27)4)22(16(2)3)29-24(34)17-11-7-6-8-12-17/h6-8,11-12,16,22H,5,9-10,13-15H2,1-4H3,(H,28,33)(H,29,34)/t22-/m1/s1
• InChIKey: RAKBAHWEYWRPLK-JOCHJYFZSA-N
• XLogP: 4.79
• TPSA: 115.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.73
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[[5-[(1R)-1-benzamido-2-methylpropyl]-4-methyl-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-[[5-[(1R)-1-benzamido-2-methylpropyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 126355431) is ethyl 2-[[2-[[5-[(1R)-1-benzamido-2-methylpropyl]-4-methyl-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-[[5-[(1R)-1-benzamido-2-methylpropyl]-4-methyl-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-[[5-[(1R)-1-benzamido-2-methylpropyl]-4-methyl-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([C@H](NC(=O)c3ccccc3)C(C)C)n2C)sc2c1CCCC2.

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

The InChIKey is RAKBAHWEYWRPLK-JOCHJYFZSA-N. The full InChI is InChI=1S/C27H33N5O4S2/c1-5-36-26(35)21-18-13-9-10-14-19(18)38-25(21)28-20(33)15-37-27-31-30-23(32(27)4)22(16(2)3)29-24(34)17-11-7-6-8-12-17/h6-8,11-12,16,22H,5,9-10,13-15H2,1-4H3,(H,28,33)(H,29,34)/t22-/m1/s1.

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

ethyl 2-[[2-[[5-[(1R)-1-benzamido-2-methylpropyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 555.73 g/mol, XLogP of 4.79, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[2-[[5-[(1R)-1-benzamido-2-methylpropyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 126355431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).