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

C31H28N2O6S3 — CID 123691598

About 1-[2,5-dimethoxy-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-dimethoxy-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 123691598) has the molecular formula C31H28N2O6S3 and a molecular weight of 620.77 g/mol. Its IUPAC name is 1-[2,5-dimethoxy-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-dimethoxy-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: 123691598
• Molecular Formula: C31H28N2O6S3
• Molecular Weight: 620.77 g/mol
• Exact Mass: 620.11
• IUPAC Name: 1-[2,5-dimethoxy-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: COc1cc(C2(C(=O)O)CC2)c(OC)cc1-c1cc2sc(-c3snc(C)c3NC(=O)OC(C)c3ccccc3)cc2s1
• InChI: InChI=1S/C31H28N2O6S3/c1-16-27(32-30(36)39-17(2)18-8-6-5-7-9-18)28(42-33-16)26-15-25-24(41-26)14-23(40-25)19-12-22(38-4)20(13-21(19)37-3)31(10-11-31)29(34)35/h5-9,12-15,17H,10-11H2,1-4H3,(H,32,36)(H,34,35)
• InChIKey: FYEJCGULLRXFRJ-UHFFFAOYSA-N
• XLogP: 8.50
• TPSA: 106.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.77
LogP ≤ 5	8.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[2,5-dimethoxy-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-dimethoxy-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 123691598) is 1-[2,5-dimethoxy-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-dimethoxy-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-dimethoxy-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 COc1cc(C2(C(=O)O)CC2)c(OC)cc1-c1cc2sc(-c3snc(C)c3NC(=O)OC(C)c3ccccc3)cc2s1.

What is the InChIKey of 1-[2,5-dimethoxy-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 FYEJCGULLRXFRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N2O6S3/c1-16-27(32-30(36)39-17(2)18-8-6-5-7-9-18)28(42-33-16)26-15-25-24(41-26)14-23(40-25)19-12-22(38-4)20(13-21(19)37-3)31(10-11-31)29(34)35/h5-9,12-15,17H,10-11H2,1-4H3,(H,32,36)(H,34,35).

What are the key properties of 1-[2,5-dimethoxy-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-dimethoxy-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 620.77 g/mol, XLogP of 8.50, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2,5-dimethoxy-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 123691598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).