trans-(1S,3S)-3-[2-(3-formylthiophen-2-yl)-4-methylpyrimidin-5-yl]oxycyclohexane-1-carboxylic acid

C17H18N2O4S — CID 172734530

IUPACtrans-(1S,3S)-3-[2-(3-formylthiophen-2-yl)-4-methylpyrimidin-5-yl]oxycyclohexane-1-carboxylic acid
SMILESCc1nc(-c2sccc2C=O)ncc1O[C@H]1CCC[C@H](C(=O)O)C1
InChIInChI=1S/C17H18N2O4S/c1-10-14(23-13-4-2-3-11(7-13)17(21)22)8-18-16(19-10)15-12(9-20)5-6-24-15/h5-6,8-9,11,13H,2-4,7H2,1H3,(H,21,22)/t11-,13-/m0/s1
InChIKeyIGCRJALMJMXYRD-AAEUAGOBSA-N
MW346.41 g/mol
LogP3.35
Rot. Bonds5

About trans-(1S,3S)-3-[2-(3-formylthiophen-2-yl)-4-methylpyrimidin-5-yl]oxycyclohexane-1-carboxylic acid

trans-(1S,3S)-3-[2-(3-formylthiophen-2-yl)-4-methylpyrimidin-5-yl]oxycyclohexane-1-carboxylic acid (PubChem CID 172734530) has the molecular formula C17H18N2O4S and a molecular weight of 346.41 g/mol. Its IUPAC name is trans-(1S,3S)-3-[2-(3-formylthiophen-2-yl)-4-methylpyrimidin-5-yl]oxycyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,3S)-3-[2-(3-formylthiophen-2-yl)-4-methylpyrimidin-5-yl]oxycyclohexane-1-carboxylic acid
PubChem CID172734530
Molecular FormulaC17H18N2O4S
Molecular Weight346.41 g/mol
Exact Mass346.10
IUPAC Nametrans-(1S,3S)-3-[2-(3-formylthiophen-2-yl)-4-methylpyrimidin-5-yl]oxycyclohexane-1-carboxylic acid
SMILESCc1nc(-c2sccc2C=O)ncc1O[C@H]1CCC[C@H](C(=O)O)C1
InChIInChI=1S/C17H18N2O4S/c1-10-14(23-13-4-2-3-11(7-13)17(21)22)8-18-16(19-10)15-12(9-20)5-6-24-15/h5-6,8-9,11,13H,2-4,7H2,1H3,(H,21,22)/t11-,13-/m0/s1
InChIKeyIGCRJALMJMXYRD-AAEUAGOBSA-N
XLogP3.35
TPSA89.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze trans-(1S,3S)-3-[2-(3-formylthiophen-2-yl)-4-methylpyrimidin-5-yl]oxycyclohexane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-[5-(3-formylthiophen-2-yl)-3-methylpyrazin-2-yl]oxycyclohexane-1-carboxylate
CID 163298046
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-[2-[5-(hydroxymethyl)-1-methylpyrazol-4-yl]-4-methylpyrimidin-5-yl]oxycyclohexane-1-carboxylic acid
CID 155142400
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-[5-[2-(cyclopropylmethoxy)-2-oxoethyl]-1-methylpyrazol-4-yl]-4-methylpyrimidin-5-yl]oxycyclohexane-1-carboxylic acid
CID 158954898
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-propan-2-yl (1S,3S)-3-[2-(5-formyl-1-methylpyrazol-4-yl)-4-methylpyrimidin-5-yl]oxycyclohexane-1-carboxylate
CID 155226945
trans-(1S,3S)-3-[4-methyl-2-[1-methyl-5-[[(2-phenyltriazol-4-yl)amino]methyl]pyrazol-4-yl]pyrimidin-5-yl]oxycyclohexane-1-carboxylic acid
CID 155678001
trans-(1S,3S)-3-[[2-(difluoromethyl)-6-ethyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 166992239
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-amino-6-propan-2-yl-3-pyridinyl)oxy]cyclohexane-1-carboxylic acid
CID 163522113

Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-3-[2-(3-formylthiophen-2-yl)-4-methylpyrimidin-5-yl]oxycyclohexane-1-carboxylic acid?
The IUPAC name of trans-(1S,3S)-3-[2-(3-formylthiophen-2-yl)-4-methylpyrimidin-5-yl]oxycyclohexane-1-carboxylic acid (CID 172734530) is trans-(1S,3S)-3-[2-(3-formylthiophen-2-yl)-4-methylpyrimidin-5-yl]oxycyclohexane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,3S)-3-[2-(3-formylthiophen-2-yl)-4-methylpyrimidin-5-yl]oxycyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(1S,3S)-3-[2-(3-formylthiophen-2-yl)-4-methylpyrimidin-5-yl]oxycyclohexane-1-carboxylic acid is Cc1nc(-c2sccc2C=O)ncc1O[C@H]1CCC[C@H](C(=O)O)C1.
What is the InChIKey of trans-(1S,3S)-3-[2-(3-formylthiophen-2-yl)-4-methylpyrimidin-5-yl]oxycyclohexane-1-carboxylic acid?
The InChIKey is IGCRJALMJMXYRD-AAEUAGOBSA-N. The full InChI is InChI=1S/C17H18N2O4S/c1-10-14(23-13-4-2-3-11(7-13)17(21)22)8-18-16(19-10)15-12(9-20)5-6-24-15/h5-6,8-9,11,13H,2-4,7H2,1H3,(H,21,22)/t11-,13-/m0/s1.
What are the key properties of trans-(1S,3S)-3-[2-(3-formylthiophen-2-yl)-4-methylpyrimidin-5-yl]oxycyclohexane-1-carboxylic acid?
trans-(1S,3S)-3-[2-(3-formylthiophen-2-yl)-4-methylpyrimidin-5-yl]oxycyclohexane-1-carboxylic acid has a molecular weight of 346.41 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3S)-3-[2-(3-formylthiophen-2-yl)-4-methylpyrimidin-5-yl]oxycyclohexane-1-carboxylic acid is sourced from PubChem (CID 172734530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).