[2-amino-3-cyano-4-(3-ethoxy-4-propoxyphenyl)-4H-chromen-7-yl] 3,4,6-trichloro-1-benzothiophene-2-carboxylate

C30H23Cl3N2O5S — CID 19129112

About [2-amino-3-cyano-4-(3-ethoxy-4-propoxyphenyl)-4H-chromen-7-yl] 3,4,6-trichloro-1-benzothiophene-2-carboxylate

[2-amino-3-cyano-4-(3-ethoxy-4-propoxyphenyl)-4H-chromen-7-yl] 3,4,6-trichloro-1-benzothiophene-2-carboxylate (PubChem CID 19129112) has the molecular formula C30H23Cl3N2O5S and a molecular weight of 629.95 g/mol. Its IUPAC name is [2-amino-3-cyano-4-(3-ethoxy-4-propoxyphenyl)-4H-chromen-7-yl] 3,4,6-trichloro-1-benzothiophene-2-carboxylate.

Molecular Properties

• Compound Name: [2-amino-3-cyano-4-(3-ethoxy-4-propoxyphenyl)-4H-chromen-7-yl] 3,4,6-trichloro-1-benzothiophene-2-carboxylate
• PubChem CID: 19129112
• Molecular Formula: C30H23Cl3N2O5S
• Molecular Weight: 629.95 g/mol
• Exact Mass: 628.04
• IUPAC Name: [2-amino-3-cyano-4-(3-ethoxy-4-propoxyphenyl)-4H-chromen-7-yl] 3,4,6-trichloro-1-benzothiophene-2-carboxylate
• SMILES: CCCOc1ccc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4sc5cc(Cl)cc(Cl)c5c4Cl)ccc32)cc1OCC
• InChI: InChI=1S/C30H23Cl3N2O5S/c1-3-9-38-21-8-5-15(10-23(21)37-4-2)25-18-7-6-17(13-22(18)40-29(35)19(25)14-34)39-30(36)28-27(33)26-20(32)11-16(31)12-24(26)41-28/h5-8,10-13,25H,3-4,9,35H2,1-2H3
• InChIKey: JEZWFIKCZPVYHK-UHFFFAOYSA-N
• XLogP: 8.49
• TPSA: 103.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.95
LogP ≤ 5	8.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-amino-3-cyano-4-(3-ethoxy-4-propoxyphenyl)-4H-chromen-7-yl] 3,4,6-trichloro-1-benzothiophene-2-carboxylate?

The IUPAC name of [2-amino-3-cyano-4-(3-ethoxy-4-propoxyphenyl)-4H-chromen-7-yl] 3,4,6-trichloro-1-benzothiophene-2-carboxylate (CID 19129112) is [2-amino-3-cyano-4-(3-ethoxy-4-propoxyphenyl)-4H-chromen-7-yl] 3,4,6-trichloro-1-benzothiophene-2-carboxylate.

What is the SMILES notation for [2-amino-3-cyano-4-(3-ethoxy-4-propoxyphenyl)-4H-chromen-7-yl] 3,4,6-trichloro-1-benzothiophene-2-carboxylate?

The canonical SMILES for [2-amino-3-cyano-4-(3-ethoxy-4-propoxyphenyl)-4H-chromen-7-yl] 3,4,6-trichloro-1-benzothiophene-2-carboxylate is CCCOc1ccc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4sc5cc(Cl)cc(Cl)c5c4Cl)ccc32)cc1OCC.

What is the InChIKey of [2-amino-3-cyano-4-(3-ethoxy-4-propoxyphenyl)-4H-chromen-7-yl] 3,4,6-trichloro-1-benzothiophene-2-carboxylate?

The InChIKey is JEZWFIKCZPVYHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23Cl3N2O5S/c1-3-9-38-21-8-5-15(10-23(21)37-4-2)25-18-7-6-17(13-22(18)40-29(35)19(25)14-34)39-30(36)28-27(33)26-20(32)11-16(31)12-24(26)41-28/h5-8,10-13,25H,3-4,9,35H2,1-2H3.

What are the key properties of [2-amino-3-cyano-4-(3-ethoxy-4-propoxyphenyl)-4H-chromen-7-yl] 3,4,6-trichloro-1-benzothiophene-2-carboxylate?

[2-amino-3-cyano-4-(3-ethoxy-4-propoxyphenyl)-4H-chromen-7-yl] 3,4,6-trichloro-1-benzothiophene-2-carboxylate has a molecular weight of 629.95 g/mol, XLogP of 8.49, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-amino-3-cyano-4-(3-ethoxy-4-propoxyphenyl)-4H-chromen-7-yl] 3,4,6-trichloro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 19129112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).