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

C29H21Cl3N2O4S — CID 19129064

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

[2-amino-4-(2-butoxyphenyl)-3-cyano-4H-chromen-7-yl] 3,4,6-trichloro-1-benzothiophene-2-carboxylate (PubChem CID 19129064) has the molecular formula C29H21Cl3N2O4S and a molecular weight of 599.92 g/mol. Its IUPAC name is [2-amino-4-(2-butoxyphenyl)-3-cyano-4H-chromen-7-yl] 3,4,6-trichloro-1-benzothiophene-2-carboxylate.

Molecular Properties

• Compound Name: [2-amino-4-(2-butoxyphenyl)-3-cyano-4H-chromen-7-yl] 3,4,6-trichloro-1-benzothiophene-2-carboxylate
• PubChem CID: 19129064
• Molecular Formula: C29H21Cl3N2O4S
• Molecular Weight: 599.92 g/mol
• Exact Mass: 598.03
• IUPAC Name: [2-amino-4-(2-butoxyphenyl)-3-cyano-4H-chromen-7-yl] 3,4,6-trichloro-1-benzothiophene-2-carboxylate
• SMILES: CCCCOc1ccccc1C1C(C#N)=C(N)Oc2cc(OC(=O)c3sc4cc(Cl)cc(Cl)c4c3Cl)ccc21
• InChI: InChI=1S/C29H21Cl3N2O4S/c1-2-3-10-36-21-7-5-4-6-17(21)24-18-9-8-16(13-22(18)38-28(34)19(24)14-33)37-29(35)27-26(32)25-20(31)11-15(30)12-23(25)39-27/h4-9,11-13,24H,2-3,10,34H2,1H3
• InChIKey: QXMDCQAIATWZAA-UHFFFAOYSA-N
• XLogP: 8.48
• TPSA: 94.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.92
LogP ≤ 5	8.48
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-4-(2-butoxyphenyl)-3-cyano-4H-chromen-7-yl] 3,4,6-trichloro-1-benzothiophene-2-carboxylate?

The IUPAC name of [2-amino-4-(2-butoxyphenyl)-3-cyano-4H-chromen-7-yl] 3,4,6-trichloro-1-benzothiophene-2-carboxylate (CID 19129064) is [2-amino-4-(2-butoxyphenyl)-3-cyano-4H-chromen-7-yl] 3,4,6-trichloro-1-benzothiophene-2-carboxylate.

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

The canonical SMILES for [2-amino-4-(2-butoxyphenyl)-3-cyano-4H-chromen-7-yl] 3,4,6-trichloro-1-benzothiophene-2-carboxylate is CCCCOc1ccccc1C1C(C#N)=C(N)Oc2cc(OC(=O)c3sc4cc(Cl)cc(Cl)c4c3Cl)ccc21.

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

The InChIKey is QXMDCQAIATWZAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21Cl3N2O4S/c1-2-3-10-36-21-7-5-4-6-17(21)24-18-9-8-16(13-22(18)38-28(34)19(24)14-33)37-29(35)27-26(32)25-20(31)11-15(30)12-23(25)39-27/h4-9,11-13,24H,2-3,10,34H2,1H3.

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

[2-amino-4-(2-butoxyphenyl)-3-cyano-4H-chromen-7-yl] 3,4,6-trichloro-1-benzothiophene-2-carboxylate has a molecular weight of 599.92 g/mol, XLogP of 8.48, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-amino-4-(2-butoxyphenyl)-3-cyano-4H-chromen-7-yl] 3,4,6-trichloro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 19129064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).