1-[2-[2-[3-[1-(2-chlorophenyl)ethoxycarbonylamino]-1-benzofuran-2-yl]ethynyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylic acid

C29H20ClNO5S2 — CID 71265262

About 1-[2-[2-[3-[1-(2-chlorophenyl)ethoxycarbonylamino]-1-benzofuran-2-yl]ethynyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylic acid

1-[2-[2-[3-[1-(2-chlorophenyl)ethoxycarbonylamino]-1-benzofuran-2-yl]ethynyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylic acid (PubChem CID 71265262) has the molecular formula C29H20ClNO5S2 and a molecular weight of 562.07 g/mol. Its IUPAC name is 1-[2-[2-[3-[1-(2-chlorophenyl)ethoxycarbonylamino]-1-benzofuran-2-yl]ethynyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-[2-[3-[1-(2-chlorophenyl)ethoxycarbonylamino]-1-benzofuran-2-yl]ethynyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylic acid
• PubChem CID: 71265262
• Molecular Formula: C29H20ClNO5S2
• Molecular Weight: 562.07 g/mol
• Exact Mass: 561.05
• IUPAC Name: 1-[2-[2-[3-[1-(2-chlorophenyl)ethoxycarbonylamino]-1-benzofuran-2-yl]ethynyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylic acid
• SMILES: CC(OC(=O)Nc1c(C#Cc2cc3sc(C4(C(=O)O)CC4)cc3s2)oc2ccccc12)c1ccccc1Cl
• InChI: InChI=1S/C29H20ClNO5S2/c1-16(18-6-2-4-8-20(18)30)35-28(34)31-26-19-7-3-5-9-21(19)36-22(26)11-10-17-14-23-24(37-17)15-25(38-23)29(12-13-29)27(32)33/h2-9,14-16H,12-13H2,1H3,(H,31,34)(H,32,33)
• InChIKey: BNURWARXQPVPHD-UHFFFAOYSA-N
• XLogP: 8.19
• TPSA: 88.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.07
LogP ≤ 5	8.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[3-[1-(2-chlorophenyl)ethoxycarbonylamino]-1-benzofuran-2-yl]ethynyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylic acid?

The IUPAC name of 1-[2-[2-[3-[1-(2-chlorophenyl)ethoxycarbonylamino]-1-benzofuran-2-yl]ethynyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylic acid (CID 71265262) is 1-[2-[2-[3-[1-(2-chlorophenyl)ethoxycarbonylamino]-1-benzofuran-2-yl]ethynyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylic acid.

What is the SMILES notation for 1-[2-[2-[3-[1-(2-chlorophenyl)ethoxycarbonylamino]-1-benzofuran-2-yl]ethynyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylic acid?

The canonical SMILES for 1-[2-[2-[3-[1-(2-chlorophenyl)ethoxycarbonylamino]-1-benzofuran-2-yl]ethynyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylic acid is CC(OC(=O)Nc1c(C#Cc2cc3sc(C4(C(=O)O)CC4)cc3s2)oc2ccccc12)c1ccccc1Cl.

What is the InChIKey of 1-[2-[2-[3-[1-(2-chlorophenyl)ethoxycarbonylamino]-1-benzofuran-2-yl]ethynyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylic acid?

The InChIKey is BNURWARXQPVPHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20ClNO5S2/c1-16(18-6-2-4-8-20(18)30)35-28(34)31-26-19-7-3-5-9-21(19)36-22(26)11-10-17-14-23-24(37-17)15-25(38-23)29(12-13-29)27(32)33/h2-9,14-16H,12-13H2,1H3,(H,31,34)(H,32,33).

What are the key properties of 1-[2-[2-[3-[1-(2-chlorophenyl)ethoxycarbonylamino]-1-benzofuran-2-yl]ethynyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylic acid?

1-[2-[2-[3-[1-(2-chlorophenyl)ethoxycarbonylamino]-1-benzofuran-2-yl]ethynyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylic acid has a molecular weight of 562.07 g/mol, XLogP of 8.19, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[2-[3-[1-(2-chlorophenyl)ethoxycarbonylamino]-1-benzofuran-2-yl]ethynyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 71265262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).