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

C33H29Cl3N2O5S — CID 19129232

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

[2-amino-3-cyano-4-(4-heptoxy-3-methoxyphenyl)-4H-chromen-7-yl] 3,4,6-trichloro-1-benzothiophene-2-carboxylate (PubChem CID 19129232) has the molecular formula C33H29Cl3N2O5S and a molecular weight of 672.03 g/mol. Its IUPAC name is [2-amino-3-cyano-4-(4-heptoxy-3-methoxyphenyl)-4H-chromen-7-yl] 3,4,6-trichloro-1-benzothiophene-2-carboxylate.

Molecular Properties

• Compound Name: [2-amino-3-cyano-4-(4-heptoxy-3-methoxyphenyl)-4H-chromen-7-yl] 3,4,6-trichloro-1-benzothiophene-2-carboxylate
• PubChem CID: 19129232
• Molecular Formula: C33H29Cl3N2O5S
• Molecular Weight: 672.03 g/mol
• Exact Mass: 670.09
• IUPAC Name: [2-amino-3-cyano-4-(4-heptoxy-3-methoxyphenyl)-4H-chromen-7-yl] 3,4,6-trichloro-1-benzothiophene-2-carboxylate
• SMILES: CCCCCCCOc1ccc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4sc5cc(Cl)cc(Cl)c5c4Cl)ccc32)cc1OC
• InChI: InChI=1S/C33H29Cl3N2O5S/c1-3-4-5-6-7-12-41-24-11-8-18(13-26(24)40-2)28-21-10-9-20(16-25(21)43-32(38)22(28)17-37)42-33(39)31-30(36)29-23(35)14-19(34)15-27(29)44-31/h8-11,13-16,28H,3-7,12,38H2,1-2H3
• InChIKey: HKPIFRDCLCRYCK-UHFFFAOYSA-N
• XLogP: 9.66
• TPSA: 103.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.03
LogP ≤ 5	9.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-heptoxy-3-methoxyphenyl)-4H-chromen-7-yl] 3,4,6-trichloro-1-benzothiophene-2-carboxylate?

The IUPAC name of [2-amino-3-cyano-4-(4-heptoxy-3-methoxyphenyl)-4H-chromen-7-yl] 3,4,6-trichloro-1-benzothiophene-2-carboxylate (CID 19129232) is [2-amino-3-cyano-4-(4-heptoxy-3-methoxyphenyl)-4H-chromen-7-yl] 3,4,6-trichloro-1-benzothiophene-2-carboxylate.

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

The canonical SMILES for [2-amino-3-cyano-4-(4-heptoxy-3-methoxyphenyl)-4H-chromen-7-yl] 3,4,6-trichloro-1-benzothiophene-2-carboxylate is CCCCCCCOc1ccc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4sc5cc(Cl)cc(Cl)c5c4Cl)ccc32)cc1OC.

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

The InChIKey is HKPIFRDCLCRYCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29Cl3N2O5S/c1-3-4-5-6-7-12-41-24-11-8-18(13-26(24)40-2)28-21-10-9-20(16-25(21)43-32(38)22(28)17-37)42-33(39)31-30(36)29-23(35)14-19(34)15-27(29)44-31/h8-11,13-16,28H,3-7,12,38H2,1-2H3.

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

[2-amino-3-cyano-4-(4-heptoxy-3-methoxyphenyl)-4H-chromen-7-yl] 3,4,6-trichloro-1-benzothiophene-2-carboxylate has a molecular weight of 672.03 g/mol, XLogP of 9.66, 11 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-(4-heptoxy-3-methoxyphenyl)-4H-chromen-7-yl] 3,4,6-trichloro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 19129232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).