1-[2-[2-[3-cyclopropyl-4-[(2-methylphenyl)methoxycarbonylamino]-1,2-thiazol-5-yl]ethynyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylic acid

C27H22N2O4S3 — CID 71266588

About 1-[2-[2-[3-cyclopropyl-4-[(2-methylphenyl)methoxycarbonylamino]-1,2-thiazol-5-yl]ethynyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylic acid

1-[2-[2-[3-cyclopropyl-4-[(2-methylphenyl)methoxycarbonylamino]-1,2-thiazol-5-yl]ethynyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylic acid (PubChem CID 71266588) has the molecular formula C27H22N2O4S3 and a molecular weight of 534.68 g/mol. Its IUPAC name is 1-[2-[2-[3-cyclopropyl-4-[(2-methylphenyl)methoxycarbonylamino]-1,2-thiazol-5-yl]ethynyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-[2-[3-cyclopropyl-4-[(2-methylphenyl)methoxycarbonylamino]-1,2-thiazol-5-yl]ethynyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylic acid
• PubChem CID: 71266588
• Molecular Formula: C27H22N2O4S3
• Molecular Weight: 534.68 g/mol
• Exact Mass: 534.07
• IUPAC Name: 1-[2-[2-[3-cyclopropyl-4-[(2-methylphenyl)methoxycarbonylamino]-1,2-thiazol-5-yl]ethynyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylic acid
• SMILES: Cc1ccccc1COC(=O)Nc1c(C2CC2)nsc1C#Cc1cc2sc(C3(C(=O)O)CC3)cc2s1
• InChI: InChI=1S/C27H22N2O4S3/c1-15-4-2-3-5-17(15)14-33-26(32)28-24-19(36-29-23(24)16-6-7-16)9-8-18-12-20-21(34-18)13-22(35-20)27(10-11-27)25(30)31/h2-5,12-13,16H,6-7,10-11,14H2,1H3,(H,28,32)(H,30,31)
• InChIKey: WREAPWXIKWNWQG-UHFFFAOYSA-N
• XLogP: 6.87
• TPSA: 88.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.68
LogP ≤ 5	6.87
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-cyclopropyl-4-[(2-methylphenyl)methoxycarbonylamino]-1,2-thiazol-5-yl]ethynyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylic acid?

The IUPAC name of 1-[2-[2-[3-cyclopropyl-4-[(2-methylphenyl)methoxycarbonylamino]-1,2-thiazol-5-yl]ethynyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylic acid (CID 71266588) is 1-[2-[2-[3-cyclopropyl-4-[(2-methylphenyl)methoxycarbonylamino]-1,2-thiazol-5-yl]ethynyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylic acid.

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

The canonical SMILES for 1-[2-[2-[3-cyclopropyl-4-[(2-methylphenyl)methoxycarbonylamino]-1,2-thiazol-5-yl]ethynyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylic acid is Cc1ccccc1COC(=O)Nc1c(C2CC2)nsc1C#Cc1cc2sc(C3(C(=O)O)CC3)cc2s1.

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

The InChIKey is WREAPWXIKWNWQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N2O4S3/c1-15-4-2-3-5-17(15)14-33-26(32)28-24-19(36-29-23(24)16-6-7-16)9-8-18-12-20-21(34-18)13-22(35-20)27(10-11-27)25(30)31/h2-5,12-13,16H,6-7,10-11,14H2,1H3,(H,28,32)(H,30,31).

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

1-[2-[2-[3-cyclopropyl-4-[(2-methylphenyl)methoxycarbonylamino]-1,2-thiazol-5-yl]ethynyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylic acid has a molecular weight of 534.68 g/mol, XLogP of 6.87, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[2-[3-cyclopropyl-4-[(2-methylphenyl)methoxycarbonylamino]-1,2-thiazol-5-yl]ethynyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 71266588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).