trans-(1S,3S)-3-[[6-[3-[[benzyl(methyl)carbamoyl]oxymethyl]-5-chlorothiophen-2-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid

C27H29ClN2O5S — CID 163298030

About trans-(1S,3S)-3-[[6-[3-[[benzyl(methyl)carbamoyl]oxymethyl]-5-chlorothiophen-2-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid

trans-(1S,3S)-3-[[6-[3-[[benzyl(methyl)carbamoyl]oxymethyl]-5-chlorothiophen-2-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid (PubChem CID 163298030) has the molecular formula C27H29ClN2O5S and a molecular weight of 529.06 g/mol. Its IUPAC name is trans-(1S,3S)-3-[[6-[3-[[benzyl(methyl)carbamoyl]oxymethyl]-5-chlorothiophen-2-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: trans-(1S,3S)-3-[[6-[3-[[benzyl(methyl)carbamoyl]oxymethyl]-5-chlorothiophen-2-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
• PubChem CID: 163298030
• Molecular Formula: C27H29ClN2O5S
• Molecular Weight: 529.06 g/mol
• Exact Mass: 528.15
• IUPAC Name: trans-(1S,3S)-3-[[6-[3-[[benzyl(methyl)carbamoyl]oxymethyl]-5-chlorothiophen-2-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
• SMILES: Cc1nc(-c2sc(Cl)cc2COC(=O)N(C)Cc2ccccc2)ccc1O[C@H]1CCC[C@H](C(=O)O)C1
• InChI: InChI=1S/C27H29ClN2O5S/c1-17-23(35-21-10-6-9-19(13-21)26(31)32)12-11-22(29-17)25-20(14-24(28)36-25)16-34-27(33)30(2)15-18-7-4-3-5-8-18/h3-5,7-8,11-12,14,19,21H,6,9-10,13,15-16H2,1-2H3,(H,31,32)/t19-,21-/m0/s1
• InChIKey: TXDNGHYZHFHIKR-FPOVZHCZSA-N
• XLogP: 6.56
• TPSA: 88.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.06
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-3-[[6-[3-[[benzyl(methyl)carbamoyl]oxymethyl]-5-chlorothiophen-2-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?

The IUPAC name of trans-(1S,3S)-3-[[6-[3-[[benzyl(methyl)carbamoyl]oxymethyl]-5-chlorothiophen-2-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid (CID 163298030) is trans-(1S,3S)-3-[[6-[3-[[benzyl(methyl)carbamoyl]oxymethyl]-5-chlorothiophen-2-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid.

What is the SMILES notation for trans-(1S,3S)-3-[[6-[3-[[benzyl(methyl)carbamoyl]oxymethyl]-5-chlorothiophen-2-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?

The canonical SMILES for trans-(1S,3S)-3-[[6-[3-[[benzyl(methyl)carbamoyl]oxymethyl]-5-chlorothiophen-2-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid is Cc1nc(-c2sc(Cl)cc2COC(=O)N(C)Cc2ccccc2)ccc1O[C@H]1CCC[C@H](C(=O)O)C1.

What is the InChIKey of trans-(1S,3S)-3-[[6-[3-[[benzyl(methyl)carbamoyl]oxymethyl]-5-chlorothiophen-2-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?

The InChIKey is TXDNGHYZHFHIKR-FPOVZHCZSA-N. The full InChI is InChI=1S/C27H29ClN2O5S/c1-17-23(35-21-10-6-9-19(13-21)26(31)32)12-11-22(29-17)25-20(14-24(28)36-25)16-34-27(33)30(2)15-18-7-4-3-5-8-18/h3-5,7-8,11-12,14,19,21H,6,9-10,13,15-16H2,1-2H3,(H,31,32)/t19-,21-/m0/s1.

What are the key properties of trans-(1S,3S)-3-[[6-[3-[[benzyl(methyl)carbamoyl]oxymethyl]-5-chlorothiophen-2-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?

trans-(1S,3S)-3-[[6-[3-[[benzyl(methyl)carbamoyl]oxymethyl]-5-chlorothiophen-2-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid has a molecular weight of 529.06 g/mol, XLogP of 6.56, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1S,3S)-3-[[6-[3-[[benzyl(methyl)carbamoyl]oxymethyl]-5-chlorothiophen-2-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 163298030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).