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

C26H31N5O3S2 — CID 17268908

About ethyl 2-[[2-[[5-[4-(dimethylamino)phenyl]-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-[4-(dimethylamino)phenyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 17268908) has the molecular formula C26H31N5O3S2 and a molecular weight of 525.70 g/mol. Its IUPAC name is ethyl 2-[[2-[[5-[4-(dimethylamino)phenyl]-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-[4-(dimethylamino)phenyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 17268908
• Molecular Formula: C26H31N5O3S2
• Molecular Weight: 525.70 g/mol
• Exact Mass: 525.19
• IUPAC Name: ethyl 2-[[2-[[5-[4-(dimethylamino)phenyl]-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-c1ccc(N(C)C)cc1
• InChI: InChI=1S/C26H31N5O3S2/c1-5-15-31-23(17-11-13-18(14-12-17)30(3)4)28-29-26(31)35-16-21(32)27-24-22(25(33)34-6-2)19-9-7-8-10-20(19)36-24/h5,11-14H,1,6-10,15-16H2,2-4H3,(H,27,32)
• InChIKey: CWDWZYGHLHCOGQ-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 89.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.70
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	1
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-[4-(dimethylamino)phenyl]-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-[4-(dimethylamino)phenyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 17268908) is ethyl 2-[[2-[[5-[4-(dimethylamino)phenyl]-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-[4-(dimethylamino)phenyl]-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-[4-(dimethylamino)phenyl]-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-c1ccc(N(C)C)cc1.

What is the InChIKey of ethyl 2-[[2-[[5-[4-(dimethylamino)phenyl]-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 CWDWZYGHLHCOGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O3S2/c1-5-15-31-23(17-11-13-18(14-12-17)30(3)4)28-29-26(31)35-16-21(32)27-24-22(25(33)34-6-2)19-9-7-8-10-20(19)36-24/h5,11-14H,1,6-10,15-16H2,2-4H3,(H,27,32).

What are the key properties of ethyl 2-[[2-[[5-[4-(dimethylamino)phenyl]-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-[4-(dimethylamino)phenyl]-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 525.70 g/mol, XLogP of 5.04, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[2-[[5-[4-(dimethylamino)phenyl]-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 17268908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).