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

C27H25N3O4S2 — CID 77106889

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

ethyl 1-[2-[2-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]ethynyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylate (PubChem CID 77106889) has the molecular formula C27H25N3O4S2 and a molecular weight of 519.65 g/mol. Its IUPAC name is ethyl 1-[2-[2-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]ethynyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[2-[2-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]ethynyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylate
• PubChem CID: 77106889
• Molecular Formula: C27H25N3O4S2
• Molecular Weight: 519.65 g/mol
• Exact Mass: 519.13
• IUPAC Name: ethyl 1-[2-[2-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]ethynyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylate
• SMILES: CCOC(=O)C1(c2cc3sc(C#Cc4cnn(C)c4NC(=O)O[C@H](C)c4ccccc4)cc3s2)CC1
• InChI: InChI=1S/C27H25N3O4S2/c1-4-33-25(31)27(12-13-27)23-15-22-21(36-23)14-20(35-22)11-10-19-16-28-30(3)24(19)29-26(32)34-17(2)18-8-6-5-7-9-18/h5-9,14-17H,4,12-13H2,1-3H3,(H,29,32)/t17-/m1/s1
• InChIKey: NMXLVAFNRWAWEZ-QGZVFWFLSA-N
• XLogP: 6.00
• TPSA: 82.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.65
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[2-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]ethynyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylate?

The IUPAC name of ethyl 1-[2-[2-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]ethynyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylate (CID 77106889) is ethyl 1-[2-[2-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]ethynyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylate.

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

The canonical SMILES for ethyl 1-[2-[2-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]ethynyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylate is CCOC(=O)C1(c2cc3sc(C#Cc4cnn(C)c4NC(=O)O[C@H](C)c4ccccc4)cc3s2)CC1.

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

The InChIKey is NMXLVAFNRWAWEZ-QGZVFWFLSA-N. The full InChI is InChI=1S/C27H25N3O4S2/c1-4-33-25(31)27(12-13-27)23-15-22-21(36-23)14-20(35-22)11-10-19-16-28-30(3)24(19)29-26(32)34-17(2)18-8-6-5-7-9-18/h5-9,14-17H,4,12-13H2,1-3H3,(H,29,32)/t17-/m1/s1.

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

ethyl 1-[2-[2-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]ethynyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylate has a molecular weight of 519.65 g/mol, XLogP of 6.00, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[2-[2-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]ethynyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylate is sourced from PubChem (CID 77106889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).