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

C29H22Cl2N2O5S — CID 19128894

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

[2-amino-3-cyano-4-(3,4-diethoxyphenyl)-4H-chromen-7-yl] 3,6-dichloro-1-benzothiophene-2-carboxylate (PubChem CID 19128894) has the molecular formula C29H22Cl2N2O5S and a molecular weight of 581.48 g/mol. Its IUPAC name is [2-amino-3-cyano-4-(3,4-diethoxyphenyl)-4H-chromen-7-yl] 3,6-dichloro-1-benzothiophene-2-carboxylate.

Molecular Properties

• Compound Name: [2-amino-3-cyano-4-(3,4-diethoxyphenyl)-4H-chromen-7-yl] 3,6-dichloro-1-benzothiophene-2-carboxylate
• PubChem CID: 19128894
• Molecular Formula: C29H22Cl2N2O5S
• Molecular Weight: 581.48 g/mol
• Exact Mass: 580.06
• IUPAC Name: [2-amino-3-cyano-4-(3,4-diethoxyphenyl)-4H-chromen-7-yl] 3,6-dichloro-1-benzothiophene-2-carboxylate
• SMILES: CCOc1ccc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4sc5cc(Cl)ccc5c4Cl)ccc32)cc1OCC
• InChI: InChI=1S/C29H22Cl2N2O5S/c1-3-35-21-10-5-15(11-23(21)36-4-2)25-18-9-7-17(13-22(18)38-28(33)20(25)14-32)37-29(34)27-26(31)19-8-6-16(30)12-24(19)39-27/h5-13,25H,3-4,33H2,1-2H3
• InChIKey: OITFNFLQCZWEFM-UHFFFAOYSA-N
• XLogP: 7.44
• TPSA: 103.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.48
LogP ≤ 5	7.44
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-(3,4-diethoxyphenyl)-4H-chromen-7-yl] 3,6-dichloro-1-benzothiophene-2-carboxylate?

The IUPAC name of [2-amino-3-cyano-4-(3,4-diethoxyphenyl)-4H-chromen-7-yl] 3,6-dichloro-1-benzothiophene-2-carboxylate (CID 19128894) is [2-amino-3-cyano-4-(3,4-diethoxyphenyl)-4H-chromen-7-yl] 3,6-dichloro-1-benzothiophene-2-carboxylate.

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

The canonical SMILES for [2-amino-3-cyano-4-(3,4-diethoxyphenyl)-4H-chromen-7-yl] 3,6-dichloro-1-benzothiophene-2-carboxylate is CCOc1ccc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4sc5cc(Cl)ccc5c4Cl)ccc32)cc1OCC.

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

The InChIKey is OITFNFLQCZWEFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22Cl2N2O5S/c1-3-35-21-10-5-15(11-23(21)36-4-2)25-18-9-7-17(13-22(18)38-28(33)20(25)14-32)37-29(34)27-26(31)19-8-6-16(30)12-24(19)39-27/h5-13,25H,3-4,33H2,1-2H3.

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

[2-amino-3-cyano-4-(3,4-diethoxyphenyl)-4H-chromen-7-yl] 3,6-dichloro-1-benzothiophene-2-carboxylate has a molecular weight of 581.48 g/mol, XLogP of 7.44, 7 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-(3,4-diethoxyphenyl)-4H-chromen-7-yl] 3,6-dichloro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 19128894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).