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

C26H20N2O4S2 — CID 90298765

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

1-[2-[2-[4-[[(1R)-1-phenylethoxy]carbonylamino]-3-pyridinyl]ethynyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylic acid (PubChem CID 90298765) has the molecular formula C26H20N2O4S2 and a molecular weight of 488.59 g/mol. Its IUPAC name is 1-[2-[2-[4-[[(1R)-1-phenylethoxy]carbonylamino]-3-pyridinyl]ethynyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-[2-[4-[[(1R)-1-phenylethoxy]carbonylamino]-3-pyridinyl]ethynyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylic acid
• PubChem CID: 90298765
• Molecular Formula: C26H20N2O4S2
• Molecular Weight: 488.59 g/mol
• Exact Mass: 488.09
• IUPAC Name: 1-[2-[2-[4-[[(1R)-1-phenylethoxy]carbonylamino]-3-pyridinyl]ethynyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylic acid
• SMILES: C[C@@H](OC(=O)Nc1ccncc1C#Cc1cc2sc(C3(C(=O)O)CC3)cc2s1)c1ccccc1
• InChI: InChI=1S/C26H20N2O4S2/c1-16(17-5-3-2-4-6-17)32-25(31)28-20-9-12-27-15-18(20)7-8-19-13-21-22(33-19)14-23(34-21)26(10-11-26)24(29)30/h2-6,9,12-16H,10-11H2,1H3,(H,29,30)(H,27,28,31)/t16-/m1/s1
• InChIKey: SPFKAJJPWRGCQG-MRXNPFEDSA-N
• XLogP: 6.18
• TPSA: 88.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.59
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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

The IUPAC name of 1-[2-[2-[4-[[(1R)-1-phenylethoxy]carbonylamino]-3-pyridinyl]ethynyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylic acid (CID 90298765) is 1-[2-[2-[4-[[(1R)-1-phenylethoxy]carbonylamino]-3-pyridinyl]ethynyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylic acid.

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

The canonical SMILES for 1-[2-[2-[4-[[(1R)-1-phenylethoxy]carbonylamino]-3-pyridinyl]ethynyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylic acid is C[C@@H](OC(=O)Nc1ccncc1C#Cc1cc2sc(C3(C(=O)O)CC3)cc2s1)c1ccccc1.

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

The InChIKey is SPFKAJJPWRGCQG-MRXNPFEDSA-N. The full InChI is InChI=1S/C26H20N2O4S2/c1-16(17-5-3-2-4-6-17)32-25(31)28-20-9-12-27-15-18(20)7-8-19-13-21-22(33-19)14-23(34-21)26(10-11-26)24(29)30/h2-6,9,12-16H,10-11H2,1H3,(H,29,30)(H,27,28,31)/t16-/m1/s1.

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

1-[2-[2-[4-[[(1R)-1-phenylethoxy]carbonylamino]-3-pyridinyl]ethynyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylic acid has a molecular weight of 488.59 g/mol, XLogP of 6.18, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[2-[4-[[(1R)-1-phenylethoxy]carbonylamino]-3-pyridinyl]ethynyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 90298765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).