1-[3-methoxy-4-[5-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]triazol-4-yl]thieno[3,2-b]thiophen-2-yl]phenyl]cyclopropane-1-carboxylic acid

C29H26N4O5S2 — CID 90298244

About 1-[3-methoxy-4-[5-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]triazol-4-yl]thieno[3,2-b]thiophen-2-yl]phenyl]cyclopropane-1-carboxylic acid

1-[3-methoxy-4-[5-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]triazol-4-yl]thieno[3,2-b]thiophen-2-yl]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 90298244) has the molecular formula C29H26N4O5S2 and a molecular weight of 574.68 g/mol. Its IUPAC name is 1-[3-methoxy-4-[5-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]triazol-4-yl]thieno[3,2-b]thiophen-2-yl]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[3-methoxy-4-[5-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]triazol-4-yl]thieno[3,2-b]thiophen-2-yl]phenyl]cyclopropane-1-carboxylic acid
• PubChem CID: 90298244
• Molecular Formula: C29H26N4O5S2
• Molecular Weight: 574.68 g/mol
• Exact Mass: 574.13
• IUPAC Name: 1-[3-methoxy-4-[5-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]triazol-4-yl]thieno[3,2-b]thiophen-2-yl]phenyl]cyclopropane-1-carboxylic acid
• SMILES: COc1cc(C2(C(=O)O)CC2)ccc1-c1cc2sc(-c3nnn(C)c3NC(=O)O[C@H](C)c3ccccc3)cc2s1
• InChI: InChI=1S/C29H26N4O5S2/c1-16(17-7-5-4-6-8-17)38-28(36)30-26-25(31-32-33(26)2)24-15-23-22(40-24)14-21(39-23)19-10-9-18(13-20(19)37-3)29(11-12-29)27(34)35/h4-10,13-16H,11-12H2,1-3H3,(H,30,36)(H,34,35)/t16-/m1/s1
• InChIKey: CIPSSILYGCFIEC-MRXNPFEDSA-N
• XLogP: 6.86
• TPSA: 115.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.68
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 1-[3-methoxy-4-[5-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]triazol-4-yl]thieno[3,2-b]thiophen-2-yl]phenyl]cyclopropane-1-carboxylic acid (CID 90298244) is 1-[3-methoxy-4-[5-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]triazol-4-yl]thieno[3,2-b]thiophen-2-yl]phenyl]cyclopropane-1-carboxylic acid.

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

The canonical SMILES for 1-[3-methoxy-4-[5-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]triazol-4-yl]thieno[3,2-b]thiophen-2-yl]phenyl]cyclopropane-1-carboxylic acid is COc1cc(C2(C(=O)O)CC2)ccc1-c1cc2sc(-c3nnn(C)c3NC(=O)O[C@H](C)c3ccccc3)cc2s1.

What is the InChIKey of 1-[3-methoxy-4-[5-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]triazol-4-yl]thieno[3,2-b]thiophen-2-yl]phenyl]cyclopropane-1-carboxylic acid?

The InChIKey is CIPSSILYGCFIEC-MRXNPFEDSA-N. The full InChI is InChI=1S/C29H26N4O5S2/c1-16(17-7-5-4-6-8-17)38-28(36)30-26-25(31-32-33(26)2)24-15-23-22(40-24)14-21(39-23)19-10-9-18(13-20(19)37-3)29(11-12-29)27(34)35/h4-10,13-16H,11-12H2,1-3H3,(H,30,36)(H,34,35)/t16-/m1/s1.

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

1-[3-methoxy-4-[5-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]triazol-4-yl]thieno[3,2-b]thiophen-2-yl]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 574.68 g/mol, XLogP of 6.86, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-methoxy-4-[5-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]triazol-4-yl]thieno[3,2-b]thiophen-2-yl]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 90298244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).