2-[4-[(E)-2-cyano-3-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3-oxoprop-1-enyl]-2-iodo-6-methoxyphenoxy]acetic acid

C24H23IN2O7S — CID 21382170

About 2-[4-[(E)-2-cyano-3-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3-oxoprop-1-enyl]-2-iodo-6-methoxyphenoxy]acetic acid

2-[4-[(E)-2-cyano-3-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3-oxoprop-1-enyl]-2-iodo-6-methoxyphenoxy]acetic acid (PubChem CID 21382170) has the molecular formula C24H23IN2O7S and a molecular weight of 610.43 g/mol. Its IUPAC name is 2-[4-[(E)-2-cyano-3-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3-oxoprop-1-enyl]-2-iodo-6-methoxyphenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[(E)-2-cyano-3-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3-oxoprop-1-enyl]-2-iodo-6-methoxyphenoxy]acetic acid
• PubChem CID: 21382170
• Molecular Formula: C24H23IN2O7S
• Molecular Weight: 610.43 g/mol
• Exact Mass: 610.03
• IUPAC Name: 2-[4-[(E)-2-cyano-3-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3-oxoprop-1-enyl]-2-iodo-6-methoxyphenoxy]acetic acid
• SMILES: CCOC(=O)c1c(NC(=O)/C(C#N)=C/c2cc(I)c(OCC(=O)O)c(OC)c2)sc2c1CCCC2
• InChI: InChI=1S/C24H23IN2O7S/c1-3-33-24(31)20-15-6-4-5-7-18(15)35-23(20)27-22(30)14(11-26)8-13-9-16(25)21(17(10-13)32-2)34-12-19(28)29/h8-10H,3-7,12H2,1-2H3,(H,27,30)(H,28,29)/b14-8+
• InChIKey: SMOXSQYGUJYMQO-RIYZIHGNSA-N
• XLogP: 4.43
• TPSA: 134.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	610.43
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-2-cyano-3-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3-oxoprop-1-enyl]-2-iodo-6-methoxyphenoxy]acetic acid?

The IUPAC name of 2-[4-[(E)-2-cyano-3-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3-oxoprop-1-enyl]-2-iodo-6-methoxyphenoxy]acetic acid (CID 21382170) is 2-[4-[(E)-2-cyano-3-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3-oxoprop-1-enyl]-2-iodo-6-methoxyphenoxy]acetic acid.

What is the SMILES notation for 2-[4-[(E)-2-cyano-3-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3-oxoprop-1-enyl]-2-iodo-6-methoxyphenoxy]acetic acid?

The canonical SMILES for 2-[4-[(E)-2-cyano-3-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3-oxoprop-1-enyl]-2-iodo-6-methoxyphenoxy]acetic acid is CCOC(=O)c1c(NC(=O)/C(C#N)=C/c2cc(I)c(OCC(=O)O)c(OC)c2)sc2c1CCCC2.

What is the InChIKey of 2-[4-[(E)-2-cyano-3-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3-oxoprop-1-enyl]-2-iodo-6-methoxyphenoxy]acetic acid?

The InChIKey is SMOXSQYGUJYMQO-RIYZIHGNSA-N. The full InChI is InChI=1S/C24H23IN2O7S/c1-3-33-24(31)20-15-6-4-5-7-18(15)35-23(20)27-22(30)14(11-26)8-13-9-16(25)21(17(10-13)32-2)34-12-19(28)29/h8-10H,3-7,12H2,1-2H3,(H,27,30)(H,28,29)/b14-8+.

What are the key properties of 2-[4-[(E)-2-cyano-3-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3-oxoprop-1-enyl]-2-iodo-6-methoxyphenoxy]acetic acid?

2-[4-[(E)-2-cyano-3-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3-oxoprop-1-enyl]-2-iodo-6-methoxyphenoxy]acetic acid has a molecular weight of 610.43 g/mol, XLogP of 4.43, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(E)-2-cyano-3-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3-oxoprop-1-enyl]-2-iodo-6-methoxyphenoxy]acetic acid is sourced from PubChem (CID 21382170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).