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

C30H23Cl3N2O4S — CID 19129400

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

[2-amino-3-cyano-4-(4-pentoxyphenyl)-4H-chromen-7-yl] 3,4,6-trichloro-1-benzothiophene-2-carboxylate (PubChem CID 19129400) has the molecular formula C30H23Cl3N2O4S and a molecular weight of 613.95 g/mol. Its IUPAC name is [2-amino-3-cyano-4-(4-pentoxyphenyl)-4H-chromen-7-yl] 3,4,6-trichloro-1-benzothiophene-2-carboxylate.

Molecular Properties

• Compound Name: [2-amino-3-cyano-4-(4-pentoxyphenyl)-4H-chromen-7-yl] 3,4,6-trichloro-1-benzothiophene-2-carboxylate
• PubChem CID: 19129400
• Molecular Formula: C30H23Cl3N2O4S
• Molecular Weight: 613.95 g/mol
• Exact Mass: 612.04
• IUPAC Name: [2-amino-3-cyano-4-(4-pentoxyphenyl)-4H-chromen-7-yl] 3,4,6-trichloro-1-benzothiophene-2-carboxylate
• SMILES: CCCCCOc1ccc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4sc5cc(Cl)cc(Cl)c5c4Cl)ccc32)cc1
• InChI: InChI=1S/C30H23Cl3N2O4S/c1-2-3-4-11-37-18-7-5-16(6-8-18)25-20-10-9-19(14-23(20)39-29(35)21(25)15-34)38-30(36)28-27(33)26-22(32)12-17(31)13-24(26)40-28/h5-10,12-14,25H,2-4,11,35H2,1H3
• InChIKey: HBIKTJKVOFCRMX-UHFFFAOYSA-N
• XLogP: 8.87
• TPSA: 94.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.95
LogP ≤ 5	8.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [2-amino-3-cyano-4-(4-pentoxyphenyl)-4H-chromen-7-yl] 3,4,6-trichloro-1-benzothiophene-2-carboxylate (CID 19129400) is [2-amino-3-cyano-4-(4-pentoxyphenyl)-4H-chromen-7-yl] 3,4,6-trichloro-1-benzothiophene-2-carboxylate.

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

The canonical SMILES for [2-amino-3-cyano-4-(4-pentoxyphenyl)-4H-chromen-7-yl] 3,4,6-trichloro-1-benzothiophene-2-carboxylate is CCCCCOc1ccc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4sc5cc(Cl)cc(Cl)c5c4Cl)ccc32)cc1.

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

The InChIKey is HBIKTJKVOFCRMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23Cl3N2O4S/c1-2-3-4-11-37-18-7-5-16(6-8-18)25-20-10-9-19(14-23(20)39-29(35)21(25)15-34)38-30(36)28-27(33)26-22(32)12-17(31)13-24(26)40-28/h5-10,12-14,25H,2-4,11,35H2,1H3.

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

[2-amino-3-cyano-4-(4-pentoxyphenyl)-4H-chromen-7-yl] 3,4,6-trichloro-1-benzothiophene-2-carboxylate has a molecular weight of 613.95 g/mol, XLogP of 8.87, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-amino-3-cyano-4-(4-pentoxyphenyl)-4H-chromen-7-yl] 3,4,6-trichloro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 19129400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).