1-[4-[5-[1-methyl-5-(phenylmethoxycarbonylamino)triazol-4-yl]thieno[3,2-b]thiophen-2-yl]-3-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid

C28H21F3N4O4S2 — CID 144672289

About 1-[4-[5-[1-methyl-5-(phenylmethoxycarbonylamino)triazol-4-yl]thieno[3,2-b]thiophen-2-yl]-3-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid

1-[4-[5-[1-methyl-5-(phenylmethoxycarbonylamino)triazol-4-yl]thieno[3,2-b]thiophen-2-yl]-3-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid (PubChem CID 144672289) has the molecular formula C28H21F3N4O4S2 and a molecular weight of 598.63 g/mol. Its IUPAC name is 1-[4-[5-[1-methyl-5-(phenylmethoxycarbonylamino)triazol-4-yl]thieno[3,2-b]thiophen-2-yl]-3-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[4-[5-[1-methyl-5-(phenylmethoxycarbonylamino)triazol-4-yl]thieno[3,2-b]thiophen-2-yl]-3-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid
• PubChem CID: 144672289
• Molecular Formula: C28H21F3N4O4S2
• Molecular Weight: 598.63 g/mol
• Exact Mass: 598.10
• IUPAC Name: 1-[4-[5-[1-methyl-5-(phenylmethoxycarbonylamino)triazol-4-yl]thieno[3,2-b]thiophen-2-yl]-3-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid
• SMILES: Cn1nnc(-c2cc3sc(-c4ccc(C5(C(=O)O)CC5)cc4C(F)(F)F)cc3s2)c1NC(=O)OCc1ccccc1
• InChI: InChI=1S/C28H21F3N4O4S2/c1-35-24(32-26(38)39-14-15-5-3-2-4-6-15)23(33-34-35)22-13-21-20(41-22)12-19(40-21)17-8-7-16(11-18(17)28(29,30)31)27(9-10-27)25(36)37/h2-8,11-13H,9-10,14H2,1H3,(H,32,38)(H,36,37)
• InChIKey: VHFMBLJNKJDGED-UHFFFAOYSA-N
• XLogP: 7.31
• TPSA: 106.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.63
LogP ≤ 5	7.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 1-[4-[5-[1-methyl-5-(phenylmethoxycarbonylamino)triazol-4-yl]thieno[3,2-b]thiophen-2-yl]-3-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid (CID 144672289) is 1-[4-[5-[1-methyl-5-(phenylmethoxycarbonylamino)triazol-4-yl]thieno[3,2-b]thiophen-2-yl]-3-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid.

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

The canonical SMILES for 1-[4-[5-[1-methyl-5-(phenylmethoxycarbonylamino)triazol-4-yl]thieno[3,2-b]thiophen-2-yl]-3-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid is Cn1nnc(-c2cc3sc(-c4ccc(C5(C(=O)O)CC5)cc4C(F)(F)F)cc3s2)c1NC(=O)OCc1ccccc1.

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

The InChIKey is VHFMBLJNKJDGED-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21F3N4O4S2/c1-35-24(32-26(38)39-14-15-5-3-2-4-6-15)23(33-34-35)22-13-21-20(41-22)12-19(40-21)17-8-7-16(11-18(17)28(29,30)31)27(9-10-27)25(36)37/h2-8,11-13H,9-10,14H2,1H3,(H,32,38)(H,36,37).

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

1-[4-[5-[1-methyl-5-(phenylmethoxycarbonylamino)triazol-4-yl]thieno[3,2-b]thiophen-2-yl]-3-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 598.63 g/mol, XLogP of 7.31, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[5-[1-methyl-5-(phenylmethoxycarbonylamino)triazol-4-yl]thieno[3,2-b]thiophen-2-yl]-3-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 144672289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).