1-[2-[2-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-5-cyano-1,2-thiazol-3-yl]ethynyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylic acid

C25H16ClN3O4S3 — CID 89448598

About 1-[2-[2-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-5-cyano-1,2-thiazol-3-yl]ethynyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylic acid

1-[2-[2-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-5-cyano-1,2-thiazol-3-yl]ethynyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylic acid (PubChem CID 89448598) has the molecular formula C25H16ClN3O4S3 and a molecular weight of 554.07 g/mol. Its IUPAC name is 1-[2-[2-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-5-cyano-1,2-thiazol-3-yl]ethynyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-[2-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-5-cyano-1,2-thiazol-3-yl]ethynyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylic acid
• PubChem CID: 89448598
• Molecular Formula: C25H16ClN3O4S3
• Molecular Weight: 554.07 g/mol
• Exact Mass: 553.00
• IUPAC Name: 1-[2-[2-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-5-cyano-1,2-thiazol-3-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)nsc1C#N)c1ccccc1Cl
• InChI: InChI=1S/C25H16ClN3O4S3/c1-13(15-4-2-3-5-16(15)26)33-24(32)28-22-17(29-36-20(22)12-27)7-6-14-10-18-19(34-14)11-21(35-18)25(8-9-25)23(30)31/h2-5,10-11,13H,8-9H2,1H3,(H,28,32)(H,30,31)
• InChIKey: JDQVYCZSUVTEBE-UHFFFAOYSA-N
• XLogP: 6.77
• TPSA: 112.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.07
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-5-cyano-1,2-thiazol-3-yl]ethynyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylic acid?

The IUPAC name of 1-[2-[2-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-5-cyano-1,2-thiazol-3-yl]ethynyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylic acid (CID 89448598) is 1-[2-[2-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-5-cyano-1,2-thiazol-3-yl]ethynyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylic acid.

What is the SMILES notation for 1-[2-[2-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-5-cyano-1,2-thiazol-3-yl]ethynyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylic acid?

The canonical SMILES for 1-[2-[2-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-5-cyano-1,2-thiazol-3-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)nsc1C#N)c1ccccc1Cl.

What is the InChIKey of 1-[2-[2-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-5-cyano-1,2-thiazol-3-yl]ethynyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylic acid?

The InChIKey is JDQVYCZSUVTEBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16ClN3O4S3/c1-13(15-4-2-3-5-16(15)26)33-24(32)28-22-17(29-36-20(22)12-27)7-6-14-10-18-19(34-14)11-21(35-18)25(8-9-25)23(30)31/h2-5,10-11,13H,8-9H2,1H3,(H,28,32)(H,30,31).

What are the key properties of 1-[2-[2-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-5-cyano-1,2-thiazol-3-yl]ethynyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylic acid?

1-[2-[2-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-5-cyano-1,2-thiazol-3-yl]ethynyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylic acid has a molecular weight of 554.07 g/mol, XLogP of 6.77, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[2-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-5-cyano-1,2-thiazol-3-yl]ethynyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 89448598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).