[2-amino-3-cyano-4-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 3-chloro-1-benzothiophene-2-carboxylate

C32H19Cl3N2O4S — CID 19129780

About [2-amino-3-cyano-4-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 3-chloro-1-benzothiophene-2-carboxylate

[2-amino-3-cyano-4-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 3-chloro-1-benzothiophene-2-carboxylate (PubChem CID 19129780) has the molecular formula C32H19Cl3N2O4S and a molecular weight of 633.94 g/mol. Its IUPAC name is [2-amino-3-cyano-4-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 3-chloro-1-benzothiophene-2-carboxylate.

Molecular Properties

• Compound Name: [2-amino-3-cyano-4-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 3-chloro-1-benzothiophene-2-carboxylate
• PubChem CID: 19129780
• Molecular Formula: C32H19Cl3N2O4S
• Molecular Weight: 633.94 g/mol
• Exact Mass: 632.01
• IUPAC Name: [2-amino-3-cyano-4-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 3-chloro-1-benzothiophene-2-carboxylate
• SMILES: N#CC1=C(N)Oc2cc(OC(=O)c3sc4ccccc4c3Cl)ccc2C1c1cccc(OCc2ccc(Cl)cc2Cl)c1
• InChI: InChI=1S/C32H19Cl3N2O4S/c33-19-9-8-18(25(34)13-19)16-39-20-5-3-4-17(12-20)28-22-11-10-21(14-26(22)41-31(37)24(28)15-36)40-32(38)30-29(35)23-6-1-2-7-27(23)42-30/h1-14,28H,16,37H2
• InChIKey: UOMJSYXPGRQDIQ-UHFFFAOYSA-N
• XLogP: 8.88
• TPSA: 94.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.94
LogP ≤ 5	8.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-[(2,4-dichlorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 3-chloro-1-benzothiophene-2-carboxylate?

The IUPAC name of [2-amino-3-cyano-4-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 3-chloro-1-benzothiophene-2-carboxylate (CID 19129780) is [2-amino-3-cyano-4-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 3-chloro-1-benzothiophene-2-carboxylate.

What is the SMILES notation for [2-amino-3-cyano-4-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 3-chloro-1-benzothiophene-2-carboxylate?

The canonical SMILES for [2-amino-3-cyano-4-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 3-chloro-1-benzothiophene-2-carboxylate is N#CC1=C(N)Oc2cc(OC(=O)c3sc4ccccc4c3Cl)ccc2C1c1cccc(OCc2ccc(Cl)cc2Cl)c1.

What is the InChIKey of [2-amino-3-cyano-4-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 3-chloro-1-benzothiophene-2-carboxylate?

The InChIKey is UOMJSYXPGRQDIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H19Cl3N2O4S/c33-19-9-8-18(25(34)13-19)16-39-20-5-3-4-17(12-20)28-22-11-10-21(14-26(22)41-31(37)24(28)15-36)40-32(38)30-29(35)23-6-1-2-7-27(23)42-30/h1-14,28H,16,37H2.

What are the key properties of [2-amino-3-cyano-4-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 3-chloro-1-benzothiophene-2-carboxylate?

[2-amino-3-cyano-4-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 3-chloro-1-benzothiophene-2-carboxylate has a molecular weight of 633.94 g/mol, XLogP of 8.88, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-amino-3-cyano-4-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 3-chloro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 19129780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).