trans-methyl (1S,3S)-3-[5-(3-formylthiophen-2-yl)-3-methylpyrazin-2-yl]oxycyclohexane-1-carboxylate

C18H20N2O4S — CID 163298046

IUPACtrans-methyl (1S,3S)-3-[5-(3-formylthiophen-2-yl)-3-methylpyrazin-2-yl]oxycyclohexane-1-carboxylate
SMILESCOC(=O)[C@H]1CCC[C@H](Oc2ncc(-c3sccc3C=O)nc2C)C1
InChIInChI=1S/C18H20N2O4S/c1-11-17(24-14-5-3-4-12(8-14)18(22)23-2)19-9-15(20-11)16-13(10-21)6-7-25-16/h6-7,9-10,12,14H,3-5,8H2,1-2H3/t12-,14-/m0/s1
InChIKeySJEQTLSUAPAHMB-JSGCOSHPSA-N
MW360.44 g/mol
LogP3.44
Rot. Bonds5

About trans-methyl (1S,3S)-3-[5-(3-formylthiophen-2-yl)-3-methylpyrazin-2-yl]oxycyclohexane-1-carboxylate

trans-methyl (1S,3S)-3-[5-(3-formylthiophen-2-yl)-3-methylpyrazin-2-yl]oxycyclohexane-1-carboxylate (PubChem CID 163298046) has the molecular formula C18H20N2O4S and a molecular weight of 360.44 g/mol. Its IUPAC name is trans-methyl (1S,3S)-3-[5-(3-formylthiophen-2-yl)-3-methylpyrazin-2-yl]oxycyclohexane-1-carboxylate.

Molecular Properties

Compound Nametrans-methyl (1S,3S)-3-[5-(3-formylthiophen-2-yl)-3-methylpyrazin-2-yl]oxycyclohexane-1-carboxylate
PubChem CID163298046
Molecular FormulaC18H20N2O4S
Molecular Weight360.44 g/mol
Exact Mass360.11
IUPAC Nametrans-methyl (1S,3S)-3-[5-(3-formylthiophen-2-yl)-3-methylpyrazin-2-yl]oxycyclohexane-1-carboxylate
SMILESCOC(=O)[C@H]1CCC[C@H](Oc2ncc(-c3sccc3C=O)nc2C)C1
InChIInChI=1S/C18H20N2O4S/c1-11-17(24-14-5-3-4-12(8-14)18(22)23-2)19-9-15(20-11)16-13(10-21)6-7-25-16/h6-7,9-10,12,14H,3-5,8H2,1-2H3/t12-,14-/m0/s1
InChIKeySJEQTLSUAPAHMB-JSGCOSHPSA-N
XLogP3.44
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

trans-(1S,3S)-3-[5-[3-(hydroxymethyl)thiophen-2-yl]-3-methylpyrazin-2-yl]oxycyclohexane-1-carboxylic acid
CID 175244361
trans-(1S,3S)-3-[2-(3-formylthiophen-2-yl)-4-methylpyrimidin-5-yl]oxycyclohexane-1-carboxylic acid
CID 172734530
trans-methyl (1S,3S)-3-[3-cyclopropyl-5-[5-(hydroxymethyl)-1-methyltriazol-4-yl]pyrazin-2-yl]oxycyclohexane-1-carboxylate
CID 168931815
trans-methyl (1S,3S)-3-[[6-[5-fluoro-3-(methylaminomethyl)thiophen-2-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylate
CID 163298112
trans-(1S,3S)-3-[[6-(5-chloro-3-formylthiophen-2-yl)-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 175372496
methyl 3-methoxycyclohexane-1-carboxylate
CID 22933793
trans-ethyl (1S,3S)-3-(5-bromo-3-methylpyrazin-2-yl)oxycyclopentane-1-carboxylate
CID 150563040
trans-methyl (1S,3S)-3-[(4-methyl-2-pyridinyl)oxy]cyclopentane-1-carboxylate
CID 178139036
trans-(1S,3S)-3-[2-(5-fluoro-3-formylthiophen-2-yl)-4-methylpyrimidin-5-yl]oxycyclohexane-1-carboxylic acid
CID 175236288
trans-methyl (1S,3S)-3-[[6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylate
CID 155668059
trans-methyl (1S,3S)-3-[[6-[5-(2-aminoethyl)-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylate
CID 138719628
trans-methyl (1S,3S)-3-[[2-methyl-6-[5-methyl-3-(phenylmethoxycarbonylaminomethyl)thiophen-2-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylate
CID 163298098

Frequently Asked Questions

What is the IUPAC name of trans-methyl (1S,3S)-3-[5-(3-formylthiophen-2-yl)-3-methylpyrazin-2-yl]oxycyclohexane-1-carboxylate?
The IUPAC name of trans-methyl (1S,3S)-3-[5-(3-formylthiophen-2-yl)-3-methylpyrazin-2-yl]oxycyclohexane-1-carboxylate (CID 163298046) is trans-methyl (1S,3S)-3-[5-(3-formylthiophen-2-yl)-3-methylpyrazin-2-yl]oxycyclohexane-1-carboxylate.
What is the SMILES notation for trans-methyl (1S,3S)-3-[5-(3-formylthiophen-2-yl)-3-methylpyrazin-2-yl]oxycyclohexane-1-carboxylate?
The canonical SMILES for trans-methyl (1S,3S)-3-[5-(3-formylthiophen-2-yl)-3-methylpyrazin-2-yl]oxycyclohexane-1-carboxylate is COC(=O)[C@H]1CCC[C@H](Oc2ncc(-c3sccc3C=O)nc2C)C1.
What is the InChIKey of trans-methyl (1S,3S)-3-[5-(3-formylthiophen-2-yl)-3-methylpyrazin-2-yl]oxycyclohexane-1-carboxylate?
The InChIKey is SJEQTLSUAPAHMB-JSGCOSHPSA-N. The full InChI is InChI=1S/C18H20N2O4S/c1-11-17(24-14-5-3-4-12(8-14)18(22)23-2)19-9-15(20-11)16-13(10-21)6-7-25-16/h6-7,9-10,12,14H,3-5,8H2,1-2H3/t12-,14-/m0/s1.
What are the key properties of trans-methyl (1S,3S)-3-[5-(3-formylthiophen-2-yl)-3-methylpyrazin-2-yl]oxycyclohexane-1-carboxylate?
trans-methyl (1S,3S)-3-[5-(3-formylthiophen-2-yl)-3-methylpyrazin-2-yl]oxycyclohexane-1-carboxylate has a molecular weight of 360.44 g/mol, XLogP of 3.44, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trans-methyl (1S,3S)-3-[5-(3-formylthiophen-2-yl)-3-methylpyrazin-2-yl]oxycyclohexane-1-carboxylate is sourced from PubChem (CID 163298046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).