[2-amino-4-(4-butoxy-3-methoxyphenyl)-3-cyano-4H-chromen-7-yl] 3,4-dichloro-1-benzothiophene-2-carboxylate

C30H24Cl2N2O5S — CID 19128679

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

[2-amino-4-(4-butoxy-3-methoxyphenyl)-3-cyano-4H-chromen-7-yl] 3,4-dichloro-1-benzothiophene-2-carboxylate (PubChem CID 19128679) has the molecular formula C30H24Cl2N2O5S and a molecular weight of 595.50 g/mol. Its IUPAC name is [2-amino-4-(4-butoxy-3-methoxyphenyl)-3-cyano-4H-chromen-7-yl] 3,4-dichloro-1-benzothiophene-2-carboxylate.

Molecular Properties

• Compound Name: [2-amino-4-(4-butoxy-3-methoxyphenyl)-3-cyano-4H-chromen-7-yl] 3,4-dichloro-1-benzothiophene-2-carboxylate
• PubChem CID: 19128679
• Molecular Formula: C30H24Cl2N2O5S
• Molecular Weight: 595.50 g/mol
• Exact Mass: 594.08
• IUPAC Name: [2-amino-4-(4-butoxy-3-methoxyphenyl)-3-cyano-4H-chromen-7-yl] 3,4-dichloro-1-benzothiophene-2-carboxylate
• SMILES: CCCCOc1ccc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4sc5cccc(Cl)c5c4Cl)ccc32)cc1OC
• InChI: InChI=1S/C30H24Cl2N2O5S/c1-3-4-12-37-21-11-8-16(13-23(21)36-2)25-18-10-9-17(14-22(18)39-29(34)19(25)15-33)38-30(35)28-27(32)26-20(31)6-5-7-24(26)40-28/h5-11,13-14,25H,3-4,12,34H2,1-2H3
• InChIKey: XCSRLUUZXYLYCM-UHFFFAOYSA-N
• XLogP: 7.83
• TPSA: 103.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.50
LogP ≤ 5	7.83
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-4-(4-butoxy-3-methoxyphenyl)-3-cyano-4H-chromen-7-yl] 3,4-dichloro-1-benzothiophene-2-carboxylate?

The IUPAC name of [2-amino-4-(4-butoxy-3-methoxyphenyl)-3-cyano-4H-chromen-7-yl] 3,4-dichloro-1-benzothiophene-2-carboxylate (CID 19128679) is [2-amino-4-(4-butoxy-3-methoxyphenyl)-3-cyano-4H-chromen-7-yl] 3,4-dichloro-1-benzothiophene-2-carboxylate.

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

The canonical SMILES for [2-amino-4-(4-butoxy-3-methoxyphenyl)-3-cyano-4H-chromen-7-yl] 3,4-dichloro-1-benzothiophene-2-carboxylate is CCCCOc1ccc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4sc5cccc(Cl)c5c4Cl)ccc32)cc1OC.

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

The InChIKey is XCSRLUUZXYLYCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24Cl2N2O5S/c1-3-4-12-37-21-11-8-16(13-23(21)36-2)25-18-10-9-17(14-22(18)39-29(34)19(25)15-33)38-30(35)28-27(32)26-20(31)6-5-7-24(26)40-28/h5-11,13-14,25H,3-4,12,34H2,1-2H3.

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

[2-amino-4-(4-butoxy-3-methoxyphenyl)-3-cyano-4H-chromen-7-yl] 3,4-dichloro-1-benzothiophene-2-carboxylate has a molecular weight of 595.50 g/mol, XLogP of 7.83, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-amino-4-(4-butoxy-3-methoxyphenyl)-3-cyano-4H-chromen-7-yl] 3,4-dichloro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 19128679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).