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

C27H30Cl2N4O4S2 — CID 19639978

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

propan-2-yl 2-[[2-[[5-[1-(2,4-dichlorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 19639978) has the molecular formula C27H30Cl2N4O4S2 and a molecular weight of 609.60 g/mol. Its IUPAC name is propan-2-yl 2-[[2-[[5-[1-(2,4-dichlorophenoxy)ethyl]-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: propan-2-yl 2-[[2-[[5-[1-(2,4-dichlorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 19639978
• Molecular Formula: C27H30Cl2N4O4S2
• Molecular Weight: 609.60 g/mol
• Exact Mass: 608.11
• IUPAC Name: propan-2-yl 2-[[2-[[5-[1-(2,4-dichlorophenoxy)ethyl]-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)OC(C)C)CCCC3)nnc1C(C)Oc1ccc(Cl)cc1Cl
• InChI: InChI=1S/C27H30Cl2N4O4S2/c1-5-12-33-24(16(4)37-20-11-10-17(28)13-19(20)29)31-32-27(33)38-14-22(34)30-25-23(26(35)36-15(2)3)18-8-6-7-9-21(18)39-25/h5,10-11,13,15-16H,1,6-9,12,14H2,2-4H3,(H,30,34)
• InChIKey: TXERVTNZXAQGJZ-UHFFFAOYSA-N
• XLogP: 7.15
• TPSA: 95.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.60
LogP ≤ 5	7.15
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 propan-2-yl 2-[[2-[[5-[1-(2,4-dichlorophenoxy)ethyl]-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 propan-2-yl 2-[[2-[[5-[1-(2,4-dichlorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 19639978) is propan-2-yl 2-[[2-[[5-[1-(2,4-dichlorophenoxy)ethyl]-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 propan-2-yl 2-[[2-[[5-[1-(2,4-dichlorophenoxy)ethyl]-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 propan-2-yl 2-[[2-[[5-[1-(2,4-dichlorophenoxy)ethyl]-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)OC(C)C)CCCC3)nnc1C(C)Oc1ccc(Cl)cc1Cl.

What is the InChIKey of propan-2-yl 2-[[2-[[5-[1-(2,4-dichlorophenoxy)ethyl]-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 TXERVTNZXAQGJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30Cl2N4O4S2/c1-5-12-33-24(16(4)37-20-11-10-17(28)13-19(20)29)31-32-27(33)38-14-22(34)30-25-23(26(35)36-15(2)3)18-8-6-7-9-21(18)39-25/h5,10-11,13,15-16H,1,6-9,12,14H2,2-4H3,(H,30,34).

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

propan-2-yl 2-[[2-[[5-[1-(2,4-dichlorophenoxy)ethyl]-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 609.60 g/mol, XLogP of 7.15, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[[2-[[5-[1-(2,4-dichlorophenoxy)ethyl]-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 19639978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).