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

C24H18N2O4S3 — CID 90298788

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

1-[2-[2-[5-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-thiazol-4-yl]ethynyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylic acid (PubChem CID 90298788) has the molecular formula C24H18N2O4S3 and a molecular weight of 494.62 g/mol. Its IUPAC name is 1-[2-[2-[5-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-thiazol-4-yl]ethynyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-[2-[5-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-thiazol-4-yl]ethynyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylic acid
• PubChem CID: 90298788
• Molecular Formula: C24H18N2O4S3
• Molecular Weight: 494.62 g/mol
• Exact Mass: 494.04
• IUPAC Name: 1-[2-[2-[5-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-thiazol-4-yl]ethynyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylic acid
• SMILES: C[C@@H](OC(=O)Nc1sncc1C#Cc1cc2sc(C3(C(=O)O)CC3)cc2s1)c1ccccc1
• InChI: InChI=1S/C24H18N2O4S3/c1-14(15-5-3-2-4-6-15)30-23(29)26-21-16(13-25-33-21)7-8-17-11-18-19(31-17)12-20(32-18)24(9-10-24)22(27)28/h2-6,11-14H,9-10H2,1H3,(H,26,29)(H,27,28)/t14-/m1/s1
• InChIKey: OLEPSCSYNRMNMA-CQSZACIVSA-N
• XLogP: 6.24
• TPSA: 88.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.62
LogP ≤ 5	6.24
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-[5-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-thiazol-4-yl]ethynyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylic acid?

The IUPAC name of 1-[2-[2-[5-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-thiazol-4-yl]ethynyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylic acid (CID 90298788) is 1-[2-[2-[5-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-thiazol-4-yl]ethynyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylic acid.

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

The canonical SMILES for 1-[2-[2-[5-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-thiazol-4-yl]ethynyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylic acid is C[C@@H](OC(=O)Nc1sncc1C#Cc1cc2sc(C3(C(=O)O)CC3)cc2s1)c1ccccc1.

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

The InChIKey is OLEPSCSYNRMNMA-CQSZACIVSA-N. The full InChI is InChI=1S/C24H18N2O4S3/c1-14(15-5-3-2-4-6-15)30-23(29)26-21-16(13-25-33-21)7-8-17-11-18-19(31-17)12-20(32-18)24(9-10-24)22(27)28/h2-6,11-14H,9-10H2,1H3,(H,26,29)(H,27,28)/t14-/m1/s1.

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

1-[2-[2-[5-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-thiazol-4-yl]ethynyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylic acid has a molecular weight of 494.62 g/mol, XLogP of 6.24, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[2-[5-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-thiazol-4-yl]ethynyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 90298788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).