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

C27H22N2O5S2 — CID 71266624

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

1-[2-[2-[3-cyclopropyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]ethynyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylic acid (PubChem CID 71266624) has the molecular formula C27H22N2O5S2 and a molecular weight of 518.62 g/mol. Its IUPAC name is 1-[2-[2-[3-cyclopropyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]ethynyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-[2-[3-cyclopropyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]ethynyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylic acid
• PubChem CID: 71266624
• Molecular Formula: C27H22N2O5S2
• Molecular Weight: 518.62 g/mol
• Exact Mass: 518.10
• IUPAC Name: 1-[2-[2-[3-cyclopropyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]ethynyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylic acid
• SMILES: CC(OC(=O)Nc1c(C2CC2)noc1C#Cc1cc2sc(C3(C(=O)O)CC3)cc2s1)c1ccccc1
• InChI: InChI=1S/C27H22N2O5S2/c1-15(16-5-3-2-4-6-16)33-26(32)28-24-19(34-29-23(24)17-7-8-17)10-9-18-13-20-21(35-18)14-22(36-20)27(11-12-27)25(30)31/h2-6,13-15,17H,7-8,11-12H2,1H3,(H,28,32)(H,30,31)
• InChIKey: CTTQAIDMHACHHJ-UHFFFAOYSA-N
• XLogP: 6.65
• TPSA: 101.66 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	518.62
LogP ≤ 5	6.65
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-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]ethynyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylic acid?

The IUPAC name of 1-[2-[2-[3-cyclopropyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]ethynyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylic acid (CID 71266624) is 1-[2-[2-[3-cyclopropyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-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-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]ethynyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylic acid?

The canonical SMILES for 1-[2-[2-[3-cyclopropyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]ethynyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylic acid is CC(OC(=O)Nc1c(C2CC2)noc1C#Cc1cc2sc(C3(C(=O)O)CC3)cc2s1)c1ccccc1.

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

The InChIKey is CTTQAIDMHACHHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N2O5S2/c1-15(16-5-3-2-4-6-16)33-26(32)28-24-19(34-29-23(24)17-7-8-17)10-9-18-13-20-21(35-18)14-22(36-20)27(11-12-27)25(30)31/h2-6,13-15,17H,7-8,11-12H2,1H3,(H,28,32)(H,30,31).

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

1-[2-[2-[3-cyclopropyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]ethynyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylic acid has a molecular weight of 518.62 g/mol, XLogP of 6.65, 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-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]ethynyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 71266624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).