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

C33H26N2O4S3 — CID 90299120

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

1-[4-[5-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-thiazol-5-yl]thieno[3,2-b]thiophen-2-yl]naphthalen-1-yl]cyclopropane-1-carboxylic acid (PubChem CID 90299120) has the molecular formula C33H26N2O4S3 and a molecular weight of 610.78 g/mol. Its IUPAC name is 1-[4-[5-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-thiazol-5-yl]thieno[3,2-b]thiophen-2-yl]naphthalen-1-yl]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[4-[5-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-thiazol-5-yl]thieno[3,2-b]thiophen-2-yl]naphthalen-1-yl]cyclopropane-1-carboxylic acid
• PubChem CID: 90299120
• Molecular Formula: C33H26N2O4S3
• Molecular Weight: 610.78 g/mol
• Exact Mass: 610.11
• IUPAC Name: 1-[4-[5-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-thiazol-5-yl]thieno[3,2-b]thiophen-2-yl]naphthalen-1-yl]cyclopropane-1-carboxylic acid
• SMILES: Cc1nsc(-c2cc3sc(-c4ccc(C5(C(=O)O)CC5)c5ccccc45)cc3s2)c1NC(=O)O[C@H](C)c1ccccc1
• InChI: InChI=1S/C33H26N2O4S3/c1-18-29(34-32(38)39-19(2)20-8-4-3-5-9-20)30(42-35-18)28-17-27-26(41-28)16-25(40-27)23-12-13-24(33(14-15-33)31(36)37)22-11-7-6-10-21(22)23/h3-13,16-17,19H,14-15H2,1-2H3,(H,34,38)(H,36,37)/t19-/m1/s1
• InChIKey: PMNNRBCDEISNOI-LJQANCHMSA-N
• XLogP: 9.64
• TPSA: 88.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.78
LogP ≤ 5	9.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-[4-[5-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-thiazol-5-yl]thieno[3,2-b]thiophen-2-yl]naphthalen-1-yl]cyclopropane-1-carboxylic acid (CID 90299120) is 1-[4-[5-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-thiazol-5-yl]thieno[3,2-b]thiophen-2-yl]naphthalen-1-yl]cyclopropane-1-carboxylic acid.

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

The canonical SMILES for 1-[4-[5-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-thiazol-5-yl]thieno[3,2-b]thiophen-2-yl]naphthalen-1-yl]cyclopropane-1-carboxylic acid is Cc1nsc(-c2cc3sc(-c4ccc(C5(C(=O)O)CC5)c5ccccc45)cc3s2)c1NC(=O)O[C@H](C)c1ccccc1.

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

The InChIKey is PMNNRBCDEISNOI-LJQANCHMSA-N. The full InChI is InChI=1S/C33H26N2O4S3/c1-18-29(34-32(38)39-19(2)20-8-4-3-5-9-20)30(42-35-18)28-17-27-26(41-28)16-25(40-27)23-12-13-24(33(14-15-33)31(36)37)22-11-7-6-10-21(22)23/h3-13,16-17,19H,14-15H2,1-2H3,(H,34,38)(H,36,37)/t19-/m1/s1.

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

1-[4-[5-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-thiazol-5-yl]thieno[3,2-b]thiophen-2-yl]naphthalen-1-yl]cyclopropane-1-carboxylic acid has a molecular weight of 610.78 g/mol, XLogP of 9.64, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[5-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-thiazol-5-yl]thieno[3,2-b]thiophen-2-yl]naphthalen-1-yl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 90299120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).