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

C29H22F2N2O4S3 — CID 123869061

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

1-[2,5-difluoro-4-[5-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-thiazol-5-yl]thieno[3,2-b]thiophen-2-yl]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 123869061) has the molecular formula C29H22F2N2O4S3 and a molecular weight of 596.70 g/mol. Its IUPAC name is 1-[2,5-difluoro-4-[5-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-thiazol-5-yl]thieno[3,2-b]thiophen-2-yl]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2,5-difluoro-4-[5-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-thiazol-5-yl]thieno[3,2-b]thiophen-2-yl]phenyl]cyclopropane-1-carboxylic acid
• PubChem CID: 123869061
• Molecular Formula: C29H22F2N2O4S3
• Molecular Weight: 596.70 g/mol
• Exact Mass: 596.07
• IUPAC Name: 1-[2,5-difluoro-4-[5-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-thiazol-5-yl]thieno[3,2-b]thiophen-2-yl]phenyl]cyclopropane-1-carboxylic acid
• SMILES: Cc1nsc(-c2cc3sc(-c4cc(F)c(C5(C(=O)O)CC5)cc4F)cc3s2)c1NC(=O)OC(C)c1ccccc1
• InChI: InChI=1S/C29H22F2N2O4S3/c1-14-25(32-28(36)37-15(2)16-6-4-3-5-7-16)26(40-33-14)24-13-23-22(39-24)12-21(38-23)17-10-20(31)18(11-19(17)30)29(8-9-29)27(34)35/h3-7,10-13,15H,8-9H2,1-2H3,(H,32,36)(H,34,35)
• InChIKey: OWJIADRSDOYVQQ-UHFFFAOYSA-N
• XLogP: 8.77
• TPSA: 88.52 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	596.70
LogP ≤ 5	8.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-[2,5-difluoro-4-[5-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-thiazol-5-yl]thieno[3,2-b]thiophen-2-yl]phenyl]cyclopropane-1-carboxylic acid (CID 123869061) is 1-[2,5-difluoro-4-[5-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-thiazol-5-yl]thieno[3,2-b]thiophen-2-yl]phenyl]cyclopropane-1-carboxylic acid.

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

The canonical SMILES for 1-[2,5-difluoro-4-[5-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-thiazol-5-yl]thieno[3,2-b]thiophen-2-yl]phenyl]cyclopropane-1-carboxylic acid is Cc1nsc(-c2cc3sc(-c4cc(F)c(C5(C(=O)O)CC5)cc4F)cc3s2)c1NC(=O)OC(C)c1ccccc1.

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

The InChIKey is OWJIADRSDOYVQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22F2N2O4S3/c1-14-25(32-28(36)37-15(2)16-6-4-3-5-7-16)26(40-33-14)24-13-23-22(39-24)12-21(38-23)17-10-20(31)18(11-19(17)30)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-[2,5-difluoro-4-[5-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-thiazol-5-yl]thieno[3,2-b]thiophen-2-yl]phenyl]cyclopropane-1-carboxylic acid?

1-[2,5-difluoro-4-[5-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-thiazol-5-yl]thieno[3,2-b]thiophen-2-yl]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 596.70 g/mol, XLogP of 8.77, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2,5-difluoro-4-[5-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-thiazol-5-yl]thieno[3,2-b]thiophen-2-yl]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 123869061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).