trans-(1S,3S)-3-[[6-(5-chloro-3-formylthiophen-2-yl)-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid

C18H18ClNO4S — CID 175372496

IUPACtrans-(1S,3S)-3-[[6-(5-chloro-3-formylthiophen-2-yl)-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
SMILESCc1nc(-c2sc(Cl)cc2C=O)ccc1O[C@H]1CCC[C@H](C(=O)O)C1
InChIInChI=1S/C18H18ClNO4S/c1-10-15(24-13-4-2-3-11(7-13)18(22)23)6-5-14(20-10)17-12(9-21)8-16(19)25-17/h5-6,8-9,11,13H,2-4,7H2,1H3,(H,22,23)/t11-,13-/m0/s1
InChIKeyVGUKTILTLMHKQW-AAEUAGOBSA-N
MW379.87 g/mol
LogP4.61
Rot. Bonds5

About trans-(1S,3S)-3-[[6-(5-chloro-3-formylthiophen-2-yl)-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid

trans-(1S,3S)-3-[[6-(5-chloro-3-formylthiophen-2-yl)-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid (PubChem CID 175372496) has the molecular formula C18H18ClNO4S and a molecular weight of 379.87 g/mol. Its IUPAC name is trans-(1S,3S)-3-[[6-(5-chloro-3-formylthiophen-2-yl)-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,3S)-3-[[6-(5-chloro-3-formylthiophen-2-yl)-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
PubChem CID175372496
Molecular FormulaC18H18ClNO4S
Molecular Weight379.87 g/mol
Exact Mass379.06
IUPAC Nametrans-(1S,3S)-3-[[6-(5-chloro-3-formylthiophen-2-yl)-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
SMILESCc1nc(-c2sc(Cl)cc2C=O)ccc1O[C@H]1CCC[C@H](C(=O)O)C1
InChIInChI=1S/C18H18ClNO4S/c1-10-15(24-13-4-2-3-11(7-13)18(22)23)6-5-14(20-10)17-12(9-21)8-16(19)25-17/h5-6,8-9,11,13H,2-4,7H2,1H3,(H,22,23)/t11-,13-/m0/s1
InChIKeyVGUKTILTLMHKQW-AAEUAGOBSA-N
XLogP4.61
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.87
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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
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-(4-formyl-3-methyl-1,2-oxazol-5-yl)-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 155165065
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-[2-(3-formylthiophen-2-yl)-4-methylpyrimidin-5-yl]oxycyclohexane-1-carboxylic acid
CID 172734530
trans-(1S,3S)-3-[[6-(5-amino-1-methyltriazol-4-yl)-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 166666148
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-[[6-[5-(bromomethyl)-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 138684979
trans-(1S,3S)-3-[[6-[5-(2-fluoropropoxycarbonylamino)-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 138684949
3-[[6-[5-(aminomethyl)-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 138684876
[5-chloro-2-[6-methyl-5-[(1S,3S)-3-methylcyclohexyl]oxy-2-pyridinyl]thiophen-3-yl]methyl N-(2-cyclopropylethyl)carbamate
CID 167071184

Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-3-[[6-(5-chloro-3-formylthiophen-2-yl)-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
The IUPAC name of trans-(1S,3S)-3-[[6-(5-chloro-3-formylthiophen-2-yl)-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid (CID 175372496) is trans-(1S,3S)-3-[[6-(5-chloro-3-formylthiophen-2-yl)-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,3S)-3-[[6-(5-chloro-3-formylthiophen-2-yl)-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(1S,3S)-3-[[6-(5-chloro-3-formylthiophen-2-yl)-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid is Cc1nc(-c2sc(Cl)cc2C=O)ccc1O[C@H]1CCC[C@H](C(=O)O)C1.
What is the InChIKey of trans-(1S,3S)-3-[[6-(5-chloro-3-formylthiophen-2-yl)-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
The InChIKey is VGUKTILTLMHKQW-AAEUAGOBSA-N. The full InChI is InChI=1S/C18H18ClNO4S/c1-10-15(24-13-4-2-3-11(7-13)18(22)23)6-5-14(20-10)17-12(9-21)8-16(19)25-17/h5-6,8-9,11,13H,2-4,7H2,1H3,(H,22,23)/t11-,13-/m0/s1.
What are the key properties of trans-(1S,3S)-3-[[6-(5-chloro-3-formylthiophen-2-yl)-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
trans-(1S,3S)-3-[[6-(5-chloro-3-formylthiophen-2-yl)-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid has a molecular weight of 379.87 g/mol, XLogP of 4.61, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3S)-3-[[6-(5-chloro-3-formylthiophen-2-yl)-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 175372496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).