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

C30H24Cl2N2O4S — CID 19129399

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

[2-amino-3-cyano-4-(4-pentoxyphenyl)-4H-chromen-7-yl] 3,4-dichloro-1-benzothiophene-2-carboxylate (PubChem CID 19129399) has the molecular formula C30H24Cl2N2O4S and a molecular weight of 579.51 g/mol. Its IUPAC name is [2-amino-3-cyano-4-(4-pentoxyphenyl)-4H-chromen-7-yl] 3,4-dichloro-1-benzothiophene-2-carboxylate.

Molecular Properties

• Compound Name: [2-amino-3-cyano-4-(4-pentoxyphenyl)-4H-chromen-7-yl] 3,4-dichloro-1-benzothiophene-2-carboxylate
• PubChem CID: 19129399
• Molecular Formula: C30H24Cl2N2O4S
• Molecular Weight: 579.51 g/mol
• Exact Mass: 578.08
• IUPAC Name: [2-amino-3-cyano-4-(4-pentoxyphenyl)-4H-chromen-7-yl] 3,4-dichloro-1-benzothiophene-2-carboxylate
• SMILES: CCCCCOc1ccc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4sc5cccc(Cl)c5c4Cl)ccc32)cc1
• InChI: InChI=1S/C30H24Cl2N2O4S/c1-2-3-4-14-36-18-10-8-17(9-11-18)25-20-13-12-19(15-23(20)38-29(34)21(25)16-33)37-30(35)28-27(32)26-22(31)6-5-7-24(26)39-28/h5-13,15,25H,2-4,14,34H2,1H3
• InChIKey: VBWKPUQMBFEJCX-UHFFFAOYSA-N
• XLogP: 8.21
• TPSA: 94.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.51
LogP ≤ 5	8.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [2-amino-3-cyano-4-(4-pentoxyphenyl)-4H-chromen-7-yl] 3,4-dichloro-1-benzothiophene-2-carboxylate (CID 19129399) is [2-amino-3-cyano-4-(4-pentoxyphenyl)-4H-chromen-7-yl] 3,4-dichloro-1-benzothiophene-2-carboxylate.

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

The canonical SMILES for [2-amino-3-cyano-4-(4-pentoxyphenyl)-4H-chromen-7-yl] 3,4-dichloro-1-benzothiophene-2-carboxylate is CCCCCOc1ccc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4sc5cccc(Cl)c5c4Cl)ccc32)cc1.

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

The InChIKey is VBWKPUQMBFEJCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24Cl2N2O4S/c1-2-3-4-14-36-18-10-8-17(9-11-18)25-20-13-12-19(15-23(20)38-29(34)21(25)16-33)37-30(35)28-27(32)26-22(31)6-5-7-24(26)39-28/h5-13,15,25H,2-4,14,34H2,1H3.

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

[2-amino-3-cyano-4-(4-pentoxyphenyl)-4H-chromen-7-yl] 3,4-dichloro-1-benzothiophene-2-carboxylate has a molecular weight of 579.51 g/mol, XLogP of 8.21, 8 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-pentoxyphenyl)-4H-chromen-7-yl] 3,4-dichloro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 19129399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).