2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-5-[3-fluoro-5-(triazol-2-ylmethyl)thiophen-2-yl]oxybenzoic acid

C27H33FN4O6S — CID 58115816

About 2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-5-[3-fluoro-5-(triazol-2-ylmethyl)thiophen-2-yl]oxybenzoic acid

2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-5-[3-fluoro-5-(triazol-2-ylmethyl)thiophen-2-yl]oxybenzoic acid (PubChem CID 58115816) has the molecular formula C27H33FN4O6S and a molecular weight of 560.65 g/mol. Its IUPAC name is 2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-5-[3-fluoro-5-(triazol-2-ylmethyl)thiophen-2-yl]oxybenzoic acid.

Molecular Properties

• Compound Name: 2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-5-[3-fluoro-5-(triazol-2-ylmethyl)thiophen-2-yl]oxybenzoic acid
• PubChem CID: 58115816
• Molecular Formula: C27H33FN4O6S
• Molecular Weight: 560.65 g/mol
• Exact Mass: 560.21
• IUPAC Name: 2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-5-[3-fluoro-5-(triazol-2-ylmethyl)thiophen-2-yl]oxybenzoic acid
• SMILES: COCC(COC)N(C(=O)C1CCC(C)CC1)c1ccc(Oc2sc(Cn3nccn3)cc2F)cc1C(=O)O
• InChI: InChI=1S/C27H33FN4O6S/c1-17-4-6-18(7-5-17)25(33)32(19(15-36-2)16-37-3)24-9-8-20(12-22(24)26(34)35)38-27-23(28)13-21(39-27)14-31-29-10-11-30-31/h8-13,17-19H,4-7,14-16H2,1-3H3,(H,34,35)
• InChIKey: UHTJDBXSYJRCDL-UHFFFAOYSA-N
• XLogP: 4.84
• TPSA: 116.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.65
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-5-[3-fluoro-5-(triazol-2-ylmethyl)thiophen-2-yl]oxybenzoic acid?

The IUPAC name of 2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-5-[3-fluoro-5-(triazol-2-ylmethyl)thiophen-2-yl]oxybenzoic acid (CID 58115816) is 2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-5-[3-fluoro-5-(triazol-2-ylmethyl)thiophen-2-yl]oxybenzoic acid.

What is the SMILES notation for 2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-5-[3-fluoro-5-(triazol-2-ylmethyl)thiophen-2-yl]oxybenzoic acid?

The canonical SMILES for 2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-5-[3-fluoro-5-(triazol-2-ylmethyl)thiophen-2-yl]oxybenzoic acid is COCC(COC)N(C(=O)C1CCC(C)CC1)c1ccc(Oc2sc(Cn3nccn3)cc2F)cc1C(=O)O.

What is the InChIKey of 2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-5-[3-fluoro-5-(triazol-2-ylmethyl)thiophen-2-yl]oxybenzoic acid?

The InChIKey is UHTJDBXSYJRCDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33FN4O6S/c1-17-4-6-18(7-5-17)25(33)32(19(15-36-2)16-37-3)24-9-8-20(12-22(24)26(34)35)38-27-23(28)13-21(39-27)14-31-29-10-11-30-31/h8-13,17-19H,4-7,14-16H2,1-3H3,(H,34,35).

What are the key properties of 2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-5-[3-fluoro-5-(triazol-2-ylmethyl)thiophen-2-yl]oxybenzoic acid?

2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-5-[3-fluoro-5-(triazol-2-ylmethyl)thiophen-2-yl]oxybenzoic acid has a molecular weight of 560.65 g/mol, XLogP of 4.84, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-5-[3-fluoro-5-(triazol-2-ylmethyl)thiophen-2-yl]oxybenzoic acid is sourced from PubChem (CID 58115816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).