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

C29H20Cl2N2O5S — CID 19128966

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

[2-amino-3-cyano-4-(3-methoxy-4-prop-2-enoxyphenyl)-4H-chromen-7-yl] 3,6-dichloro-1-benzothiophene-2-carboxylate (PubChem CID 19128966) has the molecular formula C29H20Cl2N2O5S and a molecular weight of 579.46 g/mol. Its IUPAC name is [2-amino-3-cyano-4-(3-methoxy-4-prop-2-enoxyphenyl)-4H-chromen-7-yl] 3,6-dichloro-1-benzothiophene-2-carboxylate.

Molecular Properties

• Compound Name: [2-amino-3-cyano-4-(3-methoxy-4-prop-2-enoxyphenyl)-4H-chromen-7-yl] 3,6-dichloro-1-benzothiophene-2-carboxylate
• PubChem CID: 19128966
• Molecular Formula: C29H20Cl2N2O5S
• Molecular Weight: 579.46 g/mol
• Exact Mass: 578.05
• IUPAC Name: [2-amino-3-cyano-4-(3-methoxy-4-prop-2-enoxyphenyl)-4H-chromen-7-yl] 3,6-dichloro-1-benzothiophene-2-carboxylate
• SMILES: C=CCOc1ccc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4sc5cc(Cl)ccc5c4Cl)ccc32)cc1OC
• InChI: InChI=1S/C29H20Cl2N2O5S/c1-3-10-36-21-9-4-15(11-23(21)35-2)25-18-8-6-17(13-22(18)38-28(33)20(25)14-32)37-29(34)27-26(31)19-7-5-16(30)12-24(19)39-27/h3-9,11-13,25H,1,10,33H2,2H3
• InChIKey: HFLXHRJJAGLZJV-UHFFFAOYSA-N
• XLogP: 7.22
• 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	579.46
LogP ≤ 5	7.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [2-amino-3-cyano-4-(3-methoxy-4-prop-2-enoxyphenyl)-4H-chromen-7-yl] 3,6-dichloro-1-benzothiophene-2-carboxylate (CID 19128966) is [2-amino-3-cyano-4-(3-methoxy-4-prop-2-enoxyphenyl)-4H-chromen-7-yl] 3,6-dichloro-1-benzothiophene-2-carboxylate.

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

The canonical SMILES for [2-amino-3-cyano-4-(3-methoxy-4-prop-2-enoxyphenyl)-4H-chromen-7-yl] 3,6-dichloro-1-benzothiophene-2-carboxylate is C=CCOc1ccc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4sc5cc(Cl)ccc5c4Cl)ccc32)cc1OC.

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

The InChIKey is HFLXHRJJAGLZJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20Cl2N2O5S/c1-3-10-36-21-9-4-15(11-23(21)35-2)25-18-8-6-17(13-22(18)38-28(33)20(25)14-32)37-29(34)27-26(31)19-7-5-16(30)12-24(19)39-27/h3-9,11-13,25H,1,10,33H2,2H3.

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

[2-amino-3-cyano-4-(3-methoxy-4-prop-2-enoxyphenyl)-4H-chromen-7-yl] 3,6-dichloro-1-benzothiophene-2-carboxylate has a molecular weight of 579.46 g/mol, XLogP of 7.22, 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-methoxy-4-prop-2-enoxyphenyl)-4H-chromen-7-yl] 3,6-dichloro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 19128966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).