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

C28H24FN3O4S2 — CID 90298744

About 2-[2-fluoro-5-methyl-4-[5-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]thieno[3,2-b]thiophen-2-yl]phenyl]acetic acid

2-[2-fluoro-5-methyl-4-[5-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]thieno[3,2-b]thiophen-2-yl]phenyl]acetic acid (PubChem CID 90298744) has the molecular formula C28H24FN3O4S2 and a molecular weight of 549.65 g/mol. Its IUPAC name is 2-[2-fluoro-5-methyl-4-[5-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]thieno[3,2-b]thiophen-2-yl]phenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[2-fluoro-5-methyl-4-[5-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]thieno[3,2-b]thiophen-2-yl]phenyl]acetic acid
• PubChem CID: 90298744
• Molecular Formula: C28H24FN3O4S2
• Molecular Weight: 549.65 g/mol
• Exact Mass: 549.12
• IUPAC Name: 2-[2-fluoro-5-methyl-4-[5-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]thieno[3,2-b]thiophen-2-yl]phenyl]acetic acid
• SMILES: Cc1cc(CC(=O)O)c(F)cc1-c1cc2sc(-c3cnn(C)c3NC(=O)O[C@H](C)c3ccccc3)cc2s1
• InChI: InChI=1S/C28H24FN3O4S2/c1-15-9-18(10-26(33)34)21(29)11-19(15)22-12-24-25(37-22)13-23(38-24)20-14-30-32(3)27(20)31-28(35)36-16(2)17-7-5-4-6-8-17/h4-9,11-14,16H,10H2,1-3H3,(H,31,35)(H,33,34)/t16-/m1/s1
• InChIKey: LWEKQMULUSVADV-MRXNPFEDSA-N
• XLogP: 7.41
• TPSA: 93.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.65
LogP ≤ 5	7.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[2-fluoro-5-methyl-4-[5-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]thieno[3,2-b]thiophen-2-yl]phenyl]acetic acid (CID 90298744) is 2-[2-fluoro-5-methyl-4-[5-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]thieno[3,2-b]thiophen-2-yl]phenyl]acetic acid.

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

The canonical SMILES for 2-[2-fluoro-5-methyl-4-[5-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]thieno[3,2-b]thiophen-2-yl]phenyl]acetic acid is Cc1cc(CC(=O)O)c(F)cc1-c1cc2sc(-c3cnn(C)c3NC(=O)O[C@H](C)c3ccccc3)cc2s1.

What is the InChIKey of 2-[2-fluoro-5-methyl-4-[5-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]thieno[3,2-b]thiophen-2-yl]phenyl]acetic acid?

The InChIKey is LWEKQMULUSVADV-MRXNPFEDSA-N. The full InChI is InChI=1S/C28H24FN3O4S2/c1-15-9-18(10-26(33)34)21(29)11-19(15)22-12-24-25(37-22)13-23(38-24)20-14-30-32(3)27(20)31-28(35)36-16(2)17-7-5-4-6-8-17/h4-9,11-14,16H,10H2,1-3H3,(H,31,35)(H,33,34)/t16-/m1/s1.

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

2-[2-fluoro-5-methyl-4-[5-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]thieno[3,2-b]thiophen-2-yl]phenyl]acetic acid has a molecular weight of 549.65 g/mol, XLogP of 7.41, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-fluoro-5-methyl-4-[5-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]thieno[3,2-b]thiophen-2-yl]phenyl]acetic acid is sourced from PubChem (CID 90298744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).