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

C29H23ClFN3O4S2 — CID 123701107

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

1-[2-chloro-5-fluoro-4-[5-[1-methyl-5-(1-phenylethoxycarbonylamino)pyrazol-4-yl]thieno[3,2-b]thiophen-2-yl]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 123701107) has the molecular formula C29H23ClFN3O4S2 and a molecular weight of 596.11 g/mol. Its IUPAC name is 1-[2-chloro-5-fluoro-4-[5-[1-methyl-5-(1-phenylethoxycarbonylamino)pyrazol-4-yl]thieno[3,2-b]thiophen-2-yl]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-chloro-5-fluoro-4-[5-[1-methyl-5-(1-phenylethoxycarbonylamino)pyrazol-4-yl]thieno[3,2-b]thiophen-2-yl]phenyl]cyclopropane-1-carboxylic acid
• PubChem CID: 123701107
• Molecular Formula: C29H23ClFN3O4S2
• Molecular Weight: 596.11 g/mol
• Exact Mass: 595.08
• IUPAC Name: 1-[2-chloro-5-fluoro-4-[5-[1-methyl-5-(1-phenylethoxycarbonylamino)pyrazol-4-yl]thieno[3,2-b]thiophen-2-yl]phenyl]cyclopropane-1-carboxylic acid
• SMILES: CC(OC(=O)Nc1c(-c2cc3sc(-c4cc(Cl)c(C5(C(=O)O)CC5)cc4F)cc3s2)cnn1C)c1ccccc1
• InChI: InChI=1S/C29H23ClFN3O4S2/c1-15(16-6-4-3-5-7-16)38-28(37)33-26-18(14-32-34(26)2)23-13-25-24(40-23)12-22(39-25)17-10-20(30)19(11-21(17)31)29(8-9-29)27(35)36/h3-7,10-15H,8-9H2,1-2H3,(H,33,37)(H,35,36)
• InChIKey: AZGQJYGEZPRUFK-UHFFFAOYSA-N
• XLogP: 8.25
• TPSA: 93.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.11
LogP ≤ 5	8.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-[2-chloro-5-fluoro-4-[5-[1-methyl-5-(1-phenylethoxycarbonylamino)pyrazol-4-yl]thieno[3,2-b]thiophen-2-yl]phenyl]cyclopropane-1-carboxylic acid (CID 123701107) is 1-[2-chloro-5-fluoro-4-[5-[1-methyl-5-(1-phenylethoxycarbonylamino)pyrazol-4-yl]thieno[3,2-b]thiophen-2-yl]phenyl]cyclopropane-1-carboxylic acid.

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

The canonical SMILES for 1-[2-chloro-5-fluoro-4-[5-[1-methyl-5-(1-phenylethoxycarbonylamino)pyrazol-4-yl]thieno[3,2-b]thiophen-2-yl]phenyl]cyclopropane-1-carboxylic acid is CC(OC(=O)Nc1c(-c2cc3sc(-c4cc(Cl)c(C5(C(=O)O)CC5)cc4F)cc3s2)cnn1C)c1ccccc1.

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

The InChIKey is AZGQJYGEZPRUFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23ClFN3O4S2/c1-15(16-6-4-3-5-7-16)38-28(37)33-26-18(14-32-34(26)2)23-13-25-24(40-23)12-22(39-25)17-10-20(30)19(11-21(17)31)29(8-9-29)27(35)36/h3-7,10-15H,8-9H2,1-2H3,(H,33,37)(H,35,36).

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

1-[2-chloro-5-fluoro-4-[5-[1-methyl-5-(1-phenylethoxycarbonylamino)pyrazol-4-yl]thieno[3,2-b]thiophen-2-yl]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 596.11 g/mol, XLogP of 8.25, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-chloro-5-fluoro-4-[5-[1-methyl-5-(1-phenylethoxycarbonylamino)pyrazol-4-yl]thieno[3,2-b]thiophen-2-yl]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 123701107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).