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

C26H20N2O4S3 — CID 71266726

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

1-[2-[2-[3-cyclopropyl-4-(phenylmethoxycarbonylamino)-1,2-thiazol-5-yl]ethynyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylic acid (PubChem CID 71266726) has the molecular formula C26H20N2O4S3 and a molecular weight of 520.66 g/mol. Its IUPAC name is 1-[2-[2-[3-cyclopropyl-4-(phenylmethoxycarbonylamino)-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-(phenylmethoxycarbonylamino)-1,2-thiazol-5-yl]ethynyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylic acid
• PubChem CID: 71266726
• Molecular Formula: C26H20N2O4S3
• Molecular Weight: 520.66 g/mol
• Exact Mass: 520.06
• IUPAC Name: 1-[2-[2-[3-cyclopropyl-4-(phenylmethoxycarbonylamino)-1,2-thiazol-5-yl]ethynyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylic acid
• SMILES: O=C(Nc1c(C2CC2)nsc1C#Cc1cc2sc(C3(C(=O)O)CC3)cc2s1)OCc1ccccc1
• InChI: InChI=1S/C26H20N2O4S3/c29-24(30)26(10-11-26)21-13-20-19(34-21)12-17(33-20)8-9-18-23(22(28-35-18)16-6-7-16)27-25(31)32-14-15-4-2-1-3-5-15/h1-5,12-13,16H,6-7,10-11,14H2,(H,27,31)(H,29,30)
• InChIKey: FOGHPFGUPNLKIE-UHFFFAOYSA-N
• XLogP: 6.56
• TPSA: 88.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.66
LogP ≤ 5	6.56
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-(phenylmethoxycarbonylamino)-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-(phenylmethoxycarbonylamino)-1,2-thiazol-5-yl]ethynyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylic acid (CID 71266726) is 1-[2-[2-[3-cyclopropyl-4-(phenylmethoxycarbonylamino)-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-(phenylmethoxycarbonylamino)-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-(phenylmethoxycarbonylamino)-1,2-thiazol-5-yl]ethynyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylic acid is O=C(Nc1c(C2CC2)nsc1C#Cc1cc2sc(C3(C(=O)O)CC3)cc2s1)OCc1ccccc1.

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

The InChIKey is FOGHPFGUPNLKIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N2O4S3/c29-24(30)26(10-11-26)21-13-20-19(34-21)12-17(33-20)8-9-18-23(22(28-35-18)16-6-7-16)27-25(31)32-14-15-4-2-1-3-5-15/h1-5,12-13,16H,6-7,10-11,14H2,(H,27,31)(H,29,30).

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

1-[2-[2-[3-cyclopropyl-4-(phenylmethoxycarbonylamino)-1,2-thiazol-5-yl]ethynyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylic acid has a molecular weight of 520.66 g/mol, XLogP of 6.56, 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-(phenylmethoxycarbonylamino)-1,2-thiazol-5-yl]ethynyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 71266726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).