1-[2,6-difluoro-4-[5-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]thieno[3,2-b]thiophen-2-yl]phenoxy]cyclopropane-1-carboxylic acid

C29H22F2N2O6S2 — CID 123498024

About 1-[2,6-difluoro-4-[5-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]thieno[3,2-b]thiophen-2-yl]phenoxy]cyclopropane-1-carboxylic acid

1-[2,6-difluoro-4-[5-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]thieno[3,2-b]thiophen-2-yl]phenoxy]cyclopropane-1-carboxylic acid (PubChem CID 123498024) has the molecular formula C29H22F2N2O6S2 and a molecular weight of 596.63 g/mol. Its IUPAC name is 1-[2,6-difluoro-4-[5-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]thieno[3,2-b]thiophen-2-yl]phenoxy]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2,6-difluoro-4-[5-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]thieno[3,2-b]thiophen-2-yl]phenoxy]cyclopropane-1-carboxylic acid
• PubChem CID: 123498024
• Molecular Formula: C29H22F2N2O6S2
• Molecular Weight: 596.63 g/mol
• Exact Mass: 596.09
• IUPAC Name: 1-[2,6-difluoro-4-[5-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]thieno[3,2-b]thiophen-2-yl]phenoxy]cyclopropane-1-carboxylic acid
• SMILES: Cc1noc(-c2cc3sc(-c4cc(F)c(OC5(C(=O)O)CC5)c(F)c4)cc3s2)c1NC(=O)OC(C)c1ccccc1
• InChI: InChI=1S/C29H22F2N2O6S2/c1-14-24(32-28(36)37-15(2)16-6-4-3-5-7-16)26(39-33-14)23-13-22-21(41-23)12-20(40-22)17-10-18(30)25(19(31)11-17)38-29(8-9-29)27(34)35/h3-7,10-13,15H,8-9H2,1-2H3,(H,32,36)(H,34,35)
• InChIKey: BTARNTVHLJPCLE-UHFFFAOYSA-N
• XLogP: 8.18
• TPSA: 110.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.63
LogP ≤ 5	8.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[2,6-difluoro-4-[5-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]thieno[3,2-b]thiophen-2-yl]phenoxy]cyclopropane-1-carboxylic acid?

The IUPAC name of 1-[2,6-difluoro-4-[5-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]thieno[3,2-b]thiophen-2-yl]phenoxy]cyclopropane-1-carboxylic acid (CID 123498024) is 1-[2,6-difluoro-4-[5-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]thieno[3,2-b]thiophen-2-yl]phenoxy]cyclopropane-1-carboxylic acid.

What is the SMILES notation for 1-[2,6-difluoro-4-[5-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]thieno[3,2-b]thiophen-2-yl]phenoxy]cyclopropane-1-carboxylic acid?

The canonical SMILES for 1-[2,6-difluoro-4-[5-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]thieno[3,2-b]thiophen-2-yl]phenoxy]cyclopropane-1-carboxylic acid is Cc1noc(-c2cc3sc(-c4cc(F)c(OC5(C(=O)O)CC5)c(F)c4)cc3s2)c1NC(=O)OC(C)c1ccccc1.

What is the InChIKey of 1-[2,6-difluoro-4-[5-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]thieno[3,2-b]thiophen-2-yl]phenoxy]cyclopropane-1-carboxylic acid?

The InChIKey is BTARNTVHLJPCLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22F2N2O6S2/c1-14-24(32-28(36)37-15(2)16-6-4-3-5-7-16)26(39-33-14)23-13-22-21(41-23)12-20(40-22)17-10-18(30)25(19(31)11-17)38-29(8-9-29)27(34)35/h3-7,10-13,15H,8-9H2,1-2H3,(H,32,36)(H,34,35).

What are the key properties of 1-[2,6-difluoro-4-[5-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]thieno[3,2-b]thiophen-2-yl]phenoxy]cyclopropane-1-carboxylic acid?

1-[2,6-difluoro-4-[5-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]thieno[3,2-b]thiophen-2-yl]phenoxy]cyclopropane-1-carboxylic acid has a molecular weight of 596.63 g/mol, XLogP of 8.18, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2,6-difluoro-4-[5-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]thieno[3,2-b]thiophen-2-yl]phenoxy]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 123498024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).