[2-amino-3-cyano-4-[4-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 3,4,6-trichloro-1-benzothiophene-2-carboxylate

C33H21Cl3N2O4S — CID 19129496

About [2-amino-3-cyano-4-[4-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 3,4,6-trichloro-1-benzothiophene-2-carboxylate

[2-amino-3-cyano-4-[4-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 3,4,6-trichloro-1-benzothiophene-2-carboxylate (PubChem CID 19129496) has the molecular formula C33H21Cl3N2O4S and a molecular weight of 647.97 g/mol. Its IUPAC name is [2-amino-3-cyano-4-[4-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 3,4,6-trichloro-1-benzothiophene-2-carboxylate.

Molecular Properties

• Compound Name: [2-amino-3-cyano-4-[4-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 3,4,6-trichloro-1-benzothiophene-2-carboxylate
• PubChem CID: 19129496
• Molecular Formula: C33H21Cl3N2O4S
• Molecular Weight: 647.97 g/mol
• Exact Mass: 646.03
• IUPAC Name: [2-amino-3-cyano-4-[4-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 3,4,6-trichloro-1-benzothiophene-2-carboxylate
• SMILES: Cc1ccc(COc2ccc(C3C(C#N)=C(N)Oc4cc(OC(=O)c5sc6cc(Cl)cc(Cl)c6c5Cl)ccc43)cc2)cc1
• InChI: InChI=1S/C33H21Cl3N2O4S/c1-17-2-4-18(5-3-17)16-40-21-8-6-19(7-9-21)28-23-11-10-22(14-26(23)42-32(38)24(28)15-37)41-33(39)31-30(36)29-25(35)12-20(34)13-27(29)43-31/h2-14,28H,16,38H2,1H3
• InChIKey: JFHIHPOQARXNDD-UHFFFAOYSA-N
• XLogP: 9.19
• TPSA: 94.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.97
LogP ≤ 5	9.19
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-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 3,4,6-trichloro-1-benzothiophene-2-carboxylate?

The IUPAC name of [2-amino-3-cyano-4-[4-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 3,4,6-trichloro-1-benzothiophene-2-carboxylate (CID 19129496) is [2-amino-3-cyano-4-[4-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 3,4,6-trichloro-1-benzothiophene-2-carboxylate.

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

The canonical SMILES for [2-amino-3-cyano-4-[4-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 3,4,6-trichloro-1-benzothiophene-2-carboxylate is Cc1ccc(COc2ccc(C3C(C#N)=C(N)Oc4cc(OC(=O)c5sc6cc(Cl)cc(Cl)c6c5Cl)ccc43)cc2)cc1.

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

The InChIKey is JFHIHPOQARXNDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H21Cl3N2O4S/c1-17-2-4-18(5-3-17)16-40-21-8-6-19(7-9-21)28-23-11-10-22(14-26(23)42-32(38)24(28)15-37)41-33(39)31-30(36)29-25(35)12-20(34)13-27(29)43-31/h2-14,28H,16,38H2,1H3.

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

[2-amino-3-cyano-4-[4-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 3,4,6-trichloro-1-benzothiophene-2-carboxylate has a molecular weight of 647.97 g/mol, XLogP of 9.19, 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-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 3,4,6-trichloro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 19129496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).