[2-amino-3-cyano-4-(3-pentoxyphenyl)-4H-chromen-7-yl] 3-chloro-6-methyl-1-benzothiophene-2-carboxylate

C31H27ClN2O4S — CID 19129325

About [2-amino-3-cyano-4-(3-pentoxyphenyl)-4H-chromen-7-yl] 3-chloro-6-methyl-1-benzothiophene-2-carboxylate

[2-amino-3-cyano-4-(3-pentoxyphenyl)-4H-chromen-7-yl] 3-chloro-6-methyl-1-benzothiophene-2-carboxylate (PubChem CID 19129325) has the molecular formula C31H27ClN2O4S and a molecular weight of 559.09 g/mol. Its IUPAC name is [2-amino-3-cyano-4-(3-pentoxyphenyl)-4H-chromen-7-yl] 3-chloro-6-methyl-1-benzothiophene-2-carboxylate.

Molecular Properties

• Compound Name: [2-amino-3-cyano-4-(3-pentoxyphenyl)-4H-chromen-7-yl] 3-chloro-6-methyl-1-benzothiophene-2-carboxylate
• PubChem CID: 19129325
• Molecular Formula: C31H27ClN2O4S
• Molecular Weight: 559.09 g/mol
• Exact Mass: 558.14
• IUPAC Name: [2-amino-3-cyano-4-(3-pentoxyphenyl)-4H-chromen-7-yl] 3-chloro-6-methyl-1-benzothiophene-2-carboxylate
• SMILES: CCCCCOc1cccc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4sc5cc(C)ccc5c4Cl)ccc32)c1
• InChI: InChI=1S/C31H27ClN2O4S/c1-3-4-5-13-36-20-8-6-7-19(15-20)27-22-12-10-21(16-25(22)38-30(34)24(27)17-33)37-31(35)29-28(32)23-11-9-18(2)14-26(23)39-29/h6-12,14-16,27H,3-5,13,34H2,1-2H3
• InChIKey: GSRJXSAWUPXPME-UHFFFAOYSA-N
• XLogP: 7.87
• 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	559.09
LogP ≤ 5	7.87
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-(3-pentoxyphenyl)-4H-chromen-7-yl] 3-chloro-6-methyl-1-benzothiophene-2-carboxylate?

The IUPAC name of [2-amino-3-cyano-4-(3-pentoxyphenyl)-4H-chromen-7-yl] 3-chloro-6-methyl-1-benzothiophene-2-carboxylate (CID 19129325) is [2-amino-3-cyano-4-(3-pentoxyphenyl)-4H-chromen-7-yl] 3-chloro-6-methyl-1-benzothiophene-2-carboxylate.

What is the SMILES notation for [2-amino-3-cyano-4-(3-pentoxyphenyl)-4H-chromen-7-yl] 3-chloro-6-methyl-1-benzothiophene-2-carboxylate?

The canonical SMILES for [2-amino-3-cyano-4-(3-pentoxyphenyl)-4H-chromen-7-yl] 3-chloro-6-methyl-1-benzothiophene-2-carboxylate is CCCCCOc1cccc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4sc5cc(C)ccc5c4Cl)ccc32)c1.

What is the InChIKey of [2-amino-3-cyano-4-(3-pentoxyphenyl)-4H-chromen-7-yl] 3-chloro-6-methyl-1-benzothiophene-2-carboxylate?

The InChIKey is GSRJXSAWUPXPME-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27ClN2O4S/c1-3-4-5-13-36-20-8-6-7-19(15-20)27-22-12-10-21(16-25(22)38-30(34)24(27)17-33)37-31(35)29-28(32)23-11-9-18(2)14-26(23)39-29/h6-12,14-16,27H,3-5,13,34H2,1-2H3.

What are the key properties of [2-amino-3-cyano-4-(3-pentoxyphenyl)-4H-chromen-7-yl] 3-chloro-6-methyl-1-benzothiophene-2-carboxylate?

[2-amino-3-cyano-4-(3-pentoxyphenyl)-4H-chromen-7-yl] 3-chloro-6-methyl-1-benzothiophene-2-carboxylate has a molecular weight of 559.09 g/mol, XLogP of 7.87, 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-(3-pentoxyphenyl)-4H-chromen-7-yl] 3-chloro-6-methyl-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 19129325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).