1-[2-[2-[1-ethyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]ethynyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylic acid

C26H23N3O4S2 — CID 77106275

About 1-[2-[2-[1-ethyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]ethynyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylic acid

1-[2-[2-[1-ethyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]ethynyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylic acid (PubChem CID 77106275) has the molecular formula C26H23N3O4S2 and a molecular weight of 505.62 g/mol. Its IUPAC name is 1-[2-[2-[1-ethyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]ethynyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-[2-[1-ethyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]ethynyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylic acid
• PubChem CID: 77106275
• Molecular Formula: C26H23N3O4S2
• Molecular Weight: 505.62 g/mol
• Exact Mass: 505.11
• IUPAC Name: 1-[2-[2-[1-ethyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]ethynyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylic acid
• SMILES: CCn1ncc(C#Cc2cc3sc(C4(C(=O)O)CC4)cc3s2)c1NC(=O)O[C@H](C)c1ccccc1
• InChI: InChI=1S/C26H23N3O4S2/c1-3-29-23(28-25(32)33-16(2)17-7-5-4-6-8-17)18(15-27-29)9-10-19-13-20-21(34-19)14-22(35-20)26(11-12-26)24(30)31/h4-8,13-16H,3,11-12H2,1-2H3,(H,28,32)(H,30,31)/t16-/m1/s1
• InChIKey: WKLIYPAPNXYMLT-MRXNPFEDSA-N
• XLogP: 6.00
• TPSA: 93.45 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	505.62
LogP ≤ 5	6.00
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-[1-ethyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]ethynyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylic acid?

The IUPAC name of 1-[2-[2-[1-ethyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]ethynyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylic acid (CID 77106275) is 1-[2-[2-[1-ethyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]ethynyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylic acid.

What is the SMILES notation for 1-[2-[2-[1-ethyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]ethynyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylic acid?

The canonical SMILES for 1-[2-[2-[1-ethyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]ethynyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylic acid is CCn1ncc(C#Cc2cc3sc(C4(C(=O)O)CC4)cc3s2)c1NC(=O)O[C@H](C)c1ccccc1.

What is the InChIKey of 1-[2-[2-[1-ethyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]ethynyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylic acid?

The InChIKey is WKLIYPAPNXYMLT-MRXNPFEDSA-N. The full InChI is InChI=1S/C26H23N3O4S2/c1-3-29-23(28-25(32)33-16(2)17-7-5-4-6-8-17)18(15-27-29)9-10-19-13-20-21(34-19)14-22(35-20)26(11-12-26)24(30)31/h4-8,13-16H,3,11-12H2,1-2H3,(H,28,32)(H,30,31)/t16-/m1/s1.

What are the key properties of 1-[2-[2-[1-ethyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]ethynyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylic acid?

1-[2-[2-[1-ethyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]ethynyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylic acid has a molecular weight of 505.62 g/mol, XLogP of 6.00, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[2-[1-ethyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]ethynyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 77106275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).