[2-amino-4-(4-butoxy-3-ethoxyphenyl)-3-cyano-4H-chromen-7-yl] 3-chloro-1-benzothiophene-2-carboxylate

C31H27ClN2O5S — CID 19129132

About [2-amino-4-(4-butoxy-3-ethoxyphenyl)-3-cyano-4H-chromen-7-yl] 3-chloro-1-benzothiophene-2-carboxylate

[2-amino-4-(4-butoxy-3-ethoxyphenyl)-3-cyano-4H-chromen-7-yl] 3-chloro-1-benzothiophene-2-carboxylate (PubChem CID 19129132) has the molecular formula C31H27ClN2O5S and a molecular weight of 575.09 g/mol. Its IUPAC name is [2-amino-4-(4-butoxy-3-ethoxyphenyl)-3-cyano-4H-chromen-7-yl] 3-chloro-1-benzothiophene-2-carboxylate.

Molecular Properties

• Compound Name: [2-amino-4-(4-butoxy-3-ethoxyphenyl)-3-cyano-4H-chromen-7-yl] 3-chloro-1-benzothiophene-2-carboxylate
• PubChem CID: 19129132
• Molecular Formula: C31H27ClN2O5S
• Molecular Weight: 575.09 g/mol
• Exact Mass: 574.13
• IUPAC Name: [2-amino-4-(4-butoxy-3-ethoxyphenyl)-3-cyano-4H-chromen-7-yl] 3-chloro-1-benzothiophene-2-carboxylate
• SMILES: CCCCOc1ccc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4sc5ccccc5c4Cl)ccc32)cc1OCC
• InChI: InChI=1S/C31H27ClN2O5S/c1-3-5-14-37-23-13-10-18(15-25(23)36-4-2)27-20-12-11-19(16-24(20)39-30(34)22(27)17-33)38-31(35)29-28(32)21-8-6-7-9-26(21)40-29/h6-13,15-16,27H,3-5,14,34H2,1-2H3
• InChIKey: ZMVVYGFBZFZFFM-UHFFFAOYSA-N
• XLogP: 7.57
• TPSA: 103.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.09
LogP ≤ 5	7.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-4-(4-butoxy-3-ethoxyphenyl)-3-cyano-4H-chromen-7-yl] 3-chloro-1-benzothiophene-2-carboxylate?

The IUPAC name of [2-amino-4-(4-butoxy-3-ethoxyphenyl)-3-cyano-4H-chromen-7-yl] 3-chloro-1-benzothiophene-2-carboxylate (CID 19129132) is [2-amino-4-(4-butoxy-3-ethoxyphenyl)-3-cyano-4H-chromen-7-yl] 3-chloro-1-benzothiophene-2-carboxylate.

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

The canonical SMILES for [2-amino-4-(4-butoxy-3-ethoxyphenyl)-3-cyano-4H-chromen-7-yl] 3-chloro-1-benzothiophene-2-carboxylate is CCCCOc1ccc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4sc5ccccc5c4Cl)ccc32)cc1OCC.

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

The InChIKey is ZMVVYGFBZFZFFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27ClN2O5S/c1-3-5-14-37-23-13-10-18(15-25(23)36-4-2)27-20-12-11-19(16-24(20)39-30(34)22(27)17-33)38-31(35)29-28(32)21-8-6-7-9-26(21)40-29/h6-13,15-16,27H,3-5,14,34H2,1-2H3.

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

[2-amino-4-(4-butoxy-3-ethoxyphenyl)-3-cyano-4H-chromen-7-yl] 3-chloro-1-benzothiophene-2-carboxylate has a molecular weight of 575.09 g/mol, XLogP of 7.57, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-amino-4-(4-butoxy-3-ethoxyphenyl)-3-cyano-4H-chromen-7-yl] 3-chloro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 19129132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).