ethyl 2-[[2-[[5-[(1S)-1-benzamidoethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C27H31N5O4S2 — CID 126360061

About ethyl 2-[[2-[[5-[(1S)-1-benzamidoethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 2-[[2-[[5-[(1S)-1-benzamidoethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 126360061) has the molecular formula C27H31N5O4S2 and a molecular weight of 553.71 g/mol. Its IUPAC name is ethyl 2-[[2-[[5-[(1S)-1-benzamidoethyl]-4-prop-2-enyl-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-[(1S)-1-benzamidoethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 126360061
• Molecular Formula: C27H31N5O4S2
• Molecular Weight: 553.71 g/mol
• Exact Mass: 553.18
• IUPAC Name: ethyl 2-[[2-[[5-[(1S)-1-benzamidoethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: C=CCn1c(SCC(=O)Nc2sc3c(c2C(=O)OCC)CCCC3)nnc1[C@H](C)NC(=O)c1ccccc1
• InChI: InChI=1S/C27H31N5O4S2/c1-4-15-32-23(17(3)28-24(34)18-11-7-6-8-12-18)30-31-27(32)37-16-21(33)29-25-22(26(35)36-5-2)19-13-9-10-14-20(19)38-25/h4,6-8,11-12,17H,1,5,9-10,13-16H2,2-3H3,(H,28,34)(H,29,33)/t17-/m0/s1
• InChIKey: IOJOMARNLHRZLR-KRWDZBQOSA-N
• XLogP: 4.80
• TPSA: 115.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.71
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[[5-[(1S)-1-benzamidoethyl]-4-prop-2-enyl-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-[(1S)-1-benzamidoethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 126360061) is ethyl 2-[[2-[[5-[(1S)-1-benzamidoethyl]-4-prop-2-enyl-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-[(1S)-1-benzamidoethyl]-4-prop-2-enyl-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-[(1S)-1-benzamidoethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is C=CCn1c(SCC(=O)Nc2sc3c(c2C(=O)OCC)CCCC3)nnc1[C@H](C)NC(=O)c1ccccc1.

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

The InChIKey is IOJOMARNLHRZLR-KRWDZBQOSA-N. The full InChI is InChI=1S/C27H31N5O4S2/c1-4-15-32-23(17(3)28-24(34)18-11-7-6-8-12-18)30-31-27(32)37-16-21(33)29-25-22(26(35)36-5-2)19-13-9-10-14-20(19)38-25/h4,6-8,11-12,17H,1,5,9-10,13-16H2,2-3H3,(H,28,34)(H,29,33)/t17-/m0/s1.

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

ethyl 2-[[2-[[5-[(1S)-1-benzamidoethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 553.71 g/mol, XLogP of 4.80, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[2-[[5-[(1S)-1-benzamidoethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 126360061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).