trans-(1S,3S)-3-[5-[3-(hydroxymethyl)thiophen-2-yl]-3-methylpyrazin-2-yl]oxycyclohexane-1-carboxylic acid

C17H20N2O4S — CID 175244361

IUPACtrans-(1S,3S)-3-[5-[3-(hydroxymethyl)thiophen-2-yl]-3-methylpyrazin-2-yl]oxycyclohexane-1-carboxylic acid
SMILESCc1nc(-c2sccc2CO)cnc1O[C@H]1CCC[C@H](C(=O)O)C1
InChIInChI=1S/C17H20N2O4S/c1-10-16(23-13-4-2-3-11(7-13)17(21)22)18-8-14(19-10)15-12(9-20)5-6-24-15/h5-6,8,11,13,20H,2-4,7,9H2,1H3,(H,21,22)/t11-,13-/m0/s1
InChIKeyMKMGCIJUCRHHJB-AAEUAGOBSA-N
MW348.42 g/mol
LogP3.03
Rot. Bonds5

About trans-(1S,3S)-3-[5-[3-(hydroxymethyl)thiophen-2-yl]-3-methylpyrazin-2-yl]oxycyclohexane-1-carboxylic acid

trans-(1S,3S)-3-[5-[3-(hydroxymethyl)thiophen-2-yl]-3-methylpyrazin-2-yl]oxycyclohexane-1-carboxylic acid (PubChem CID 175244361) has the molecular formula C17H20N2O4S and a molecular weight of 348.42 g/mol. Its IUPAC name is trans-(1S,3S)-3-[5-[3-(hydroxymethyl)thiophen-2-yl]-3-methylpyrazin-2-yl]oxycyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,3S)-3-[5-[3-(hydroxymethyl)thiophen-2-yl]-3-methylpyrazin-2-yl]oxycyclohexane-1-carboxylic acid
PubChem CID175244361
Molecular FormulaC17H20N2O4S
Molecular Weight348.42 g/mol
Exact Mass348.11
IUPAC Nametrans-(1S,3S)-3-[5-[3-(hydroxymethyl)thiophen-2-yl]-3-methylpyrazin-2-yl]oxycyclohexane-1-carboxylic acid
SMILESCc1nc(-c2sccc2CO)cnc1O[C@H]1CCC[C@H](C(=O)O)C1
InChIInChI=1S/C17H20N2O4S/c1-10-16(23-13-4-2-3-11(7-13)17(21)22)18-8-14(19-10)15-12(9-20)5-6-24-15/h5-6,8,11,13,20H,2-4,7,9H2,1H3,(H,21,22)/t11-,13-/m0/s1
InChIKeyMKMGCIJUCRHHJB-AAEUAGOBSA-N
XLogP3.03
TPSA92.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.42
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

trans-methyl (1S,3S)-3-[5-(3-formylthiophen-2-yl)-3-methylpyrazin-2-yl]oxycyclohexane-1-carboxylate
CID 163298046
trans-(1S,3S)-3-[2-(3-formylthiophen-2-yl)-4-methylpyrimidin-5-yl]oxycyclohexane-1-carboxylic acid
CID 172734530
trans-(1S,3S)-3-[[6-(5-chloro-3-formylthiophen-2-yl)-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 175372496
trans-(1S,3S)-3-[[6-[4-(bromomethyl)-3-methyl-1,2-oxazol-5-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 155165052
trans-(1S,3S)-3-[3-methyl-5-[1-methyl-5-[[[(2S)-2-methylbutoxy]carbonylamino]methyl]triazol-4-yl]pyrazin-2-yl]oxycyclohexane-1-carboxylic acid
CID 138719088
trans-(1S,3S)-3-[2-[5-(hydroxymethyl)-1-methylpyrazol-4-yl]-4-methylpyrimidin-5-yl]oxycyclohexane-1-carboxylic acid
CID 155142400
trans-(1S,3S)-3-[[6-[5-chloro-3-[[(4-propan-2-yl-2-pyridinyl)amino]methyl]thiophen-2-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 175236028
trans-(1S,3S)-3-[[6-[3-[[4-(cyclopropylmethyl)-5-oxotetrazol-1-yl]methyl]-5-fluorothiophen-2-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 163298000
trans-(1S,3S)-3-[[2-(difluoromethyl)-6-ethyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 166992239
trans-(1S,3S)-3-[2-(5-fluoro-3-formylthiophen-2-yl)-4-methylpyrimidin-5-yl]oxycyclohexane-1-carboxylic acid
CID 175236288
trans-(1S,3S)-3-[[6-[4-(bromomethyl)-3-methyl-1,2-oxazol-5-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 155144157
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

Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-3-[5-[3-(hydroxymethyl)thiophen-2-yl]-3-methylpyrazin-2-yl]oxycyclohexane-1-carboxylic acid?
The IUPAC name of trans-(1S,3S)-3-[5-[3-(hydroxymethyl)thiophen-2-yl]-3-methylpyrazin-2-yl]oxycyclohexane-1-carboxylic acid (CID 175244361) is trans-(1S,3S)-3-[5-[3-(hydroxymethyl)thiophen-2-yl]-3-methylpyrazin-2-yl]oxycyclohexane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,3S)-3-[5-[3-(hydroxymethyl)thiophen-2-yl]-3-methylpyrazin-2-yl]oxycyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(1S,3S)-3-[5-[3-(hydroxymethyl)thiophen-2-yl]-3-methylpyrazin-2-yl]oxycyclohexane-1-carboxylic acid is Cc1nc(-c2sccc2CO)cnc1O[C@H]1CCC[C@H](C(=O)O)C1.
What is the InChIKey of trans-(1S,3S)-3-[5-[3-(hydroxymethyl)thiophen-2-yl]-3-methylpyrazin-2-yl]oxycyclohexane-1-carboxylic acid?
The InChIKey is MKMGCIJUCRHHJB-AAEUAGOBSA-N. The full InChI is InChI=1S/C17H20N2O4S/c1-10-16(23-13-4-2-3-11(7-13)17(21)22)18-8-14(19-10)15-12(9-20)5-6-24-15/h5-6,8,11,13,20H,2-4,7,9H2,1H3,(H,21,22)/t11-,13-/m0/s1.
What are the key properties of trans-(1S,3S)-3-[5-[3-(hydroxymethyl)thiophen-2-yl]-3-methylpyrazin-2-yl]oxycyclohexane-1-carboxylic acid?
trans-(1S,3S)-3-[5-[3-(hydroxymethyl)thiophen-2-yl]-3-methylpyrazin-2-yl]oxycyclohexane-1-carboxylic acid has a molecular weight of 348.42 g/mol, XLogP of 3.03, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3S)-3-[5-[3-(hydroxymethyl)thiophen-2-yl]-3-methylpyrazin-2-yl]oxycyclohexane-1-carboxylic acid is sourced from PubChem (CID 175244361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).