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

C32H20ClFN2O4S — CID 19129564

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

[2-amino-3-cyano-4-[4-[(2-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 3-chloro-1-benzothiophene-2-carboxylate (PubChem CID 19129564) has the molecular formula C32H20ClFN2O4S and a molecular weight of 583.04 g/mol. Its IUPAC name is [2-amino-3-cyano-4-[4-[(2-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 3-chloro-1-benzothiophene-2-carboxylate.

Molecular Properties

• Compound Name: [2-amino-3-cyano-4-[4-[(2-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 3-chloro-1-benzothiophene-2-carboxylate
• PubChem CID: 19129564
• Molecular Formula: C32H20ClFN2O4S
• Molecular Weight: 583.04 g/mol
• Exact Mass: 582.08
• IUPAC Name: [2-amino-3-cyano-4-[4-[(2-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 3-chloro-1-benzothiophene-2-carboxylate
• SMILES: N#CC1=C(N)Oc2cc(OC(=O)c3sc4ccccc4c3Cl)ccc2C1c1ccc(OCc2ccccc2F)cc1
• InChI: InChI=1S/C32H20ClFN2O4S/c33-29-23-6-2-4-8-27(23)41-30(29)32(37)39-21-13-14-22-26(15-21)40-31(36)24(16-35)28(22)18-9-11-20(12-10-18)38-17-19-5-1-3-7-25(19)34/h1-15,28H,17,36H2
• InChIKey: ZPOZBYKGZLSREF-UHFFFAOYSA-N
• XLogP: 7.71
• TPSA: 94.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.04
LogP ≤ 5	7.71
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-[4-[(2-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 3-chloro-1-benzothiophene-2-carboxylate?

The IUPAC name of [2-amino-3-cyano-4-[4-[(2-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 3-chloro-1-benzothiophene-2-carboxylate (CID 19129564) is [2-amino-3-cyano-4-[4-[(2-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 3-chloro-1-benzothiophene-2-carboxylate.

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

The canonical SMILES for [2-amino-3-cyano-4-[4-[(2-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 3-chloro-1-benzothiophene-2-carboxylate is N#CC1=C(N)Oc2cc(OC(=O)c3sc4ccccc4c3Cl)ccc2C1c1ccc(OCc2ccccc2F)cc1.

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

The InChIKey is ZPOZBYKGZLSREF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H20ClFN2O4S/c33-29-23-6-2-4-8-27(23)41-30(29)32(37)39-21-13-14-22-26(15-21)40-31(36)24(16-35)28(22)18-9-11-20(12-10-18)38-17-19-5-1-3-7-25(19)34/h1-15,28H,17,36H2.

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

[2-amino-3-cyano-4-[4-[(2-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 3-chloro-1-benzothiophene-2-carboxylate has a molecular weight of 583.04 g/mol, XLogP of 7.71, 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-[4-[(2-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 3-chloro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 19129564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).