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

C29H25FN4O4S2 — CID 90298460

About 1-[2-fluoro-5-methyl-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-[2-fluoro-5-methyl-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 90298460) has the molecular formula C29H25FN4O4S2 and a molecular weight of 576.68 g/mol. Its IUPAC name is 1-[2-fluoro-5-methyl-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-[2-fluoro-5-methyl-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: 90298460
• Molecular Formula: C29H25FN4O4S2
• Molecular Weight: 576.68 g/mol
• Exact Mass: 576.13
• IUPAC Name: 1-[2-fluoro-5-methyl-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: Cc1cc(C2(C(=O)O)CC2)c(F)cc1-c1cc2sc(-c3nnn(C)c3NC(=O)O[C@H](C)c3ccccc3)cc2s1
• InChI: InChI=1S/C29H25FN4O4S2/c1-15-11-19(29(9-10-29)27(35)36)20(30)12-18(15)21-13-22-23(39-21)14-24(40-22)25-26(34(3)33-32-25)31-28(37)38-16(2)17-7-5-4-6-8-17/h4-8,11-14,16H,9-10H2,1-3H3,(H,31,37)(H,35,36)/t16-/m1/s1
• InChIKey: DSKCPVCPQRVOMW-MRXNPFEDSA-N
• XLogP: 7.30
• TPSA: 106.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.68
LogP ≤ 5	7.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-5-methyl-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-[2-fluoro-5-methyl-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 90298460) is 1-[2-fluoro-5-methyl-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-[2-fluoro-5-methyl-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-[2-fluoro-5-methyl-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 Cc1cc(C2(C(=O)O)CC2)c(F)cc1-c1cc2sc(-c3nnn(C)c3NC(=O)O[C@H](C)c3ccccc3)cc2s1.

What is the InChIKey of 1-[2-fluoro-5-methyl-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 DSKCPVCPQRVOMW-MRXNPFEDSA-N. The full InChI is InChI=1S/C29H25FN4O4S2/c1-15-11-19(29(9-10-29)27(35)36)20(30)12-18(15)21-13-22-23(39-21)14-24(40-22)25-26(34(3)33-32-25)31-28(37)38-16(2)17-7-5-4-6-8-17/h4-8,11-14,16H,9-10H2,1-3H3,(H,31,37)(H,35,36)/t16-/m1/s1.

What are the key properties of 1-[2-fluoro-5-methyl-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-[2-fluoro-5-methyl-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 576.68 g/mol, XLogP of 7.30, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-fluoro-5-methyl-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 90298460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).