1-[2-[2-[3-[1-(2-methylphenyl)ethoxycarbonylamino]furo[2,3-c]pyridin-2-yl]ethynyl]thieno[2,3-b]thiophen-5-yl]cyclopropane-1-carboxylic acid

C29H22N2O5S2 — CID 71265291

About 1-[2-[2-[3-[1-(2-methylphenyl)ethoxycarbonylamino]furo[2,3-c]pyridin-2-yl]ethynyl]thieno[2,3-b]thiophen-5-yl]cyclopropane-1-carboxylic acid

1-[2-[2-[3-[1-(2-methylphenyl)ethoxycarbonylamino]furo[2,3-c]pyridin-2-yl]ethynyl]thieno[2,3-b]thiophen-5-yl]cyclopropane-1-carboxylic acid (PubChem CID 71265291) has the molecular formula C29H22N2O5S2 and a molecular weight of 542.64 g/mol. Its IUPAC name is 1-[2-[2-[3-[1-(2-methylphenyl)ethoxycarbonylamino]furo[2,3-c]pyridin-2-yl]ethynyl]thieno[2,3-b]thiophen-5-yl]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-[2-[3-[1-(2-methylphenyl)ethoxycarbonylamino]furo[2,3-c]pyridin-2-yl]ethynyl]thieno[2,3-b]thiophen-5-yl]cyclopropane-1-carboxylic acid
• PubChem CID: 71265291
• Molecular Formula: C29H22N2O5S2
• Molecular Weight: 542.64 g/mol
• Exact Mass: 542.10
• IUPAC Name: 1-[2-[2-[3-[1-(2-methylphenyl)ethoxycarbonylamino]furo[2,3-c]pyridin-2-yl]ethynyl]thieno[2,3-b]thiophen-5-yl]cyclopropane-1-carboxylic acid
• SMILES: Cc1ccccc1C(C)OC(=O)Nc1c(C#Cc2cc3cc(C4(C(=O)O)CC4)sc3s2)oc2cnccc12
• InChI: InChI=1S/C29H22N2O5S2/c1-16-5-3-4-6-20(16)17(2)35-28(34)31-25-21-9-12-30-15-23(21)36-22(25)8-7-19-13-18-14-24(38-26(18)37-19)29(10-11-29)27(32)33/h3-6,9,12-15,17H,10-11H2,1-2H3,(H,31,34)(H,32,33)
• InChIKey: KZDCCUGDMFJHGC-UHFFFAOYSA-N
• XLogP: 7.24
• TPSA: 101.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.64
LogP ≤ 5	7.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-methylphenyl)ethoxycarbonylamino]furo[2,3-c]pyridin-2-yl]ethynyl]thieno[2,3-b]thiophen-5-yl]cyclopropane-1-carboxylic acid?

The IUPAC name of 1-[2-[2-[3-[1-(2-methylphenyl)ethoxycarbonylamino]furo[2,3-c]pyridin-2-yl]ethynyl]thieno[2,3-b]thiophen-5-yl]cyclopropane-1-carboxylic acid (CID 71265291) is 1-[2-[2-[3-[1-(2-methylphenyl)ethoxycarbonylamino]furo[2,3-c]pyridin-2-yl]ethynyl]thieno[2,3-b]thiophen-5-yl]cyclopropane-1-carboxylic acid.

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

The canonical SMILES for 1-[2-[2-[3-[1-(2-methylphenyl)ethoxycarbonylamino]furo[2,3-c]pyridin-2-yl]ethynyl]thieno[2,3-b]thiophen-5-yl]cyclopropane-1-carboxylic acid is Cc1ccccc1C(C)OC(=O)Nc1c(C#Cc2cc3cc(C4(C(=O)O)CC4)sc3s2)oc2cnccc12.

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

The InChIKey is KZDCCUGDMFJHGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22N2O5S2/c1-16-5-3-4-6-20(16)17(2)35-28(34)31-25-21-9-12-30-15-23(21)36-22(25)8-7-19-13-18-14-24(38-26(18)37-19)29(10-11-29)27(32)33/h3-6,9,12-15,17H,10-11H2,1-2H3,(H,31,34)(H,32,33).

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

1-[2-[2-[3-[1-(2-methylphenyl)ethoxycarbonylamino]furo[2,3-c]pyridin-2-yl]ethynyl]thieno[2,3-b]thiophen-5-yl]cyclopropane-1-carboxylic acid has a molecular weight of 542.64 g/mol, XLogP of 7.24, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[2-[3-[1-(2-methylphenyl)ethoxycarbonylamino]furo[2,3-c]pyridin-2-yl]ethynyl]thieno[2,3-b]thiophen-5-yl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 71265291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).