1-[5-[5-[1-methyl-5-(1-phenylethoxycarbonylamino)triazol-4-yl]thieno[3,2-b]thiophen-2-yl]thiophen-2-yl]cyclopropane-1-carboxylic acid

C26H22N4O4S3 — CID 123639014

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

1-[5-[5-[1-methyl-5-(1-phenylethoxycarbonylamino)triazol-4-yl]thieno[3,2-b]thiophen-2-yl]thiophen-2-yl]cyclopropane-1-carboxylic acid (PubChem CID 123639014) has the molecular formula C26H22N4O4S3 and a molecular weight of 550.69 g/mol. Its IUPAC name is 1-[5-[5-[1-methyl-5-(1-phenylethoxycarbonylamino)triazol-4-yl]thieno[3,2-b]thiophen-2-yl]thiophen-2-yl]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[5-[5-[1-methyl-5-(1-phenylethoxycarbonylamino)triazol-4-yl]thieno[3,2-b]thiophen-2-yl]thiophen-2-yl]cyclopropane-1-carboxylic acid
• PubChem CID: 123639014
• Molecular Formula: C26H22N4O4S3
• Molecular Weight: 550.69 g/mol
• Exact Mass: 550.08
• IUPAC Name: 1-[5-[5-[1-methyl-5-(1-phenylethoxycarbonylamino)triazol-4-yl]thieno[3,2-b]thiophen-2-yl]thiophen-2-yl]cyclopropane-1-carboxylic acid
• SMILES: CC(OC(=O)Nc1c(-c2cc3sc(-c4ccc(C5(C(=O)O)CC5)s4)cc3s2)nnn1C)c1ccccc1
• InChI: InChI=1S/C26H22N4O4S3/c1-14(15-6-4-3-5-7-15)34-25(33)27-23-22(28-29-30(23)2)20-13-19-18(36-20)12-17(35-19)16-8-9-21(37-16)26(10-11-26)24(31)32/h3-9,12-14H,10-11H2,1-2H3,(H,27,33)(H,31,32)
• InChIKey: VDAJJQSFXKWUOD-UHFFFAOYSA-N
• XLogP: 6.91
• TPSA: 106.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.69
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[5-[5-[1-methyl-5-(1-phenylethoxycarbonylamino)triazol-4-yl]thieno[3,2-b]thiophen-2-yl]thiophen-2-yl]cyclopropane-1-carboxylic acid?

The IUPAC name of 1-[5-[5-[1-methyl-5-(1-phenylethoxycarbonylamino)triazol-4-yl]thieno[3,2-b]thiophen-2-yl]thiophen-2-yl]cyclopropane-1-carboxylic acid (CID 123639014) is 1-[5-[5-[1-methyl-5-(1-phenylethoxycarbonylamino)triazol-4-yl]thieno[3,2-b]thiophen-2-yl]thiophen-2-yl]cyclopropane-1-carboxylic acid.

What is the SMILES notation for 1-[5-[5-[1-methyl-5-(1-phenylethoxycarbonylamino)triazol-4-yl]thieno[3,2-b]thiophen-2-yl]thiophen-2-yl]cyclopropane-1-carboxylic acid?

The canonical SMILES for 1-[5-[5-[1-methyl-5-(1-phenylethoxycarbonylamino)triazol-4-yl]thieno[3,2-b]thiophen-2-yl]thiophen-2-yl]cyclopropane-1-carboxylic acid is CC(OC(=O)Nc1c(-c2cc3sc(-c4ccc(C5(C(=O)O)CC5)s4)cc3s2)nnn1C)c1ccccc1.

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

The InChIKey is VDAJJQSFXKWUOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4O4S3/c1-14(15-6-4-3-5-7-15)34-25(33)27-23-22(28-29-30(23)2)20-13-19-18(36-20)12-17(35-19)16-8-9-21(37-16)26(10-11-26)24(31)32/h3-9,12-14H,10-11H2,1-2H3,(H,27,33)(H,31,32).

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

1-[5-[5-[1-methyl-5-(1-phenylethoxycarbonylamino)triazol-4-yl]thieno[3,2-b]thiophen-2-yl]thiophen-2-yl]cyclopropane-1-carboxylic acid has a molecular weight of 550.69 g/mol, XLogP of 6.91, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[5-[1-methyl-5-(1-phenylethoxycarbonylamino)triazol-4-yl]thieno[3,2-b]thiophen-2-yl]thiophen-2-yl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 123639014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).