1-[3-chloro-4-[5-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]triazol-4-yl]thieno[3,2-b]thiophen-2-yl]phenyl]cyclopropane-1-carboxylic acid

C28H23ClN4O4S2 — CID 90298746

About 1-[3-chloro-4-[5-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]triazol-4-yl]thieno[3,2-b]thiophen-2-yl]phenyl]cyclopropane-1-carboxylic acid

1-[3-chloro-4-[5-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]triazol-4-yl]thieno[3,2-b]thiophen-2-yl]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 90298746) has the molecular formula C28H23ClN4O4S2 and a molecular weight of 579.10 g/mol. Its IUPAC name is 1-[3-chloro-4-[5-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]triazol-4-yl]thieno[3,2-b]thiophen-2-yl]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[3-chloro-4-[5-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]triazol-4-yl]thieno[3,2-b]thiophen-2-yl]phenyl]cyclopropane-1-carboxylic acid
• PubChem CID: 90298746
• Molecular Formula: C28H23ClN4O4S2
• Molecular Weight: 579.10 g/mol
• Exact Mass: 578.08
• IUPAC Name: 1-[3-chloro-4-[5-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]triazol-4-yl]thieno[3,2-b]thiophen-2-yl]phenyl]cyclopropane-1-carboxylic acid
• SMILES: C[C@@H](OC(=O)Nc1c(-c2cc3sc(-c4ccc(C5(C(=O)O)CC5)cc4Cl)cc3s2)nnn1C)c1ccccc1
• InChI: InChI=1S/C28H23ClN4O4S2/c1-15(16-6-4-3-5-7-16)37-27(36)30-25-24(31-32-33(25)2)23-14-22-21(39-23)13-20(38-22)18-9-8-17(12-19(18)29)28(10-11-28)26(34)35/h3-9,12-15H,10-11H2,1-2H3,(H,30,36)(H,34,35)/t15-/m1/s1
• InChIKey: KPUOKIVJSSMLNP-OAHLLOKOSA-N
• XLogP: 7.50
• TPSA: 106.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.10
LogP ≤ 5	7.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 1-[3-chloro-4-[5-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]triazol-4-yl]thieno[3,2-b]thiophen-2-yl]phenyl]cyclopropane-1-carboxylic acid (CID 90298746) is 1-[3-chloro-4-[5-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]triazol-4-yl]thieno[3,2-b]thiophen-2-yl]phenyl]cyclopropane-1-carboxylic acid.

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

The canonical SMILES for 1-[3-chloro-4-[5-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]triazol-4-yl]thieno[3,2-b]thiophen-2-yl]phenyl]cyclopropane-1-carboxylic acid is C[C@@H](OC(=O)Nc1c(-c2cc3sc(-c4ccc(C5(C(=O)O)CC5)cc4Cl)cc3s2)nnn1C)c1ccccc1.

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

The InChIKey is KPUOKIVJSSMLNP-OAHLLOKOSA-N. The full InChI is InChI=1S/C28H23ClN4O4S2/c1-15(16-6-4-3-5-7-16)37-27(36)30-25-24(31-32-33(25)2)23-14-22-21(39-23)13-20(38-22)18-9-8-17(12-19(18)29)28(10-11-28)26(34)35/h3-9,12-15H,10-11H2,1-2H3,(H,30,36)(H,34,35)/t15-/m1/s1.

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

1-[3-chloro-4-[5-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]triazol-4-yl]thieno[3,2-b]thiophen-2-yl]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 579.10 g/mol, XLogP of 7.50, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-chloro-4-[5-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]triazol-4-yl]thieno[3,2-b]thiophen-2-yl]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 90298746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).