methyl 4-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylbutanoate

C14H13F3N2O2S2 — CID 134201947

IUPACmethyl 4-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylbutanoate
SMILESCOC(=O)CCCSc1nc(-c2cccs2)cc(C(F)(F)F)n1
InChIInChI=1S/C14H13F3N2O2S2/c1-21-12(20)5-3-7-23-13-18-9(10-4-2-6-22-10)8-11(19-13)14(15,16)17/h2,4,6,8H,3,5,7H2,1H3
InChIKeyMRPBLCIHYOMQGZ-UHFFFAOYSA-N
MW362.40 g/mol
LogP4.27
Rot. Bonds6

About methyl 4-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylbutanoate

methyl 4-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylbutanoate (PubChem CID 134201947) has the molecular formula C14H13F3N2O2S2 and a molecular weight of 362.40 g/mol. Its IUPAC name is methyl 4-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylbutanoate.

Molecular Properties

Compound Namemethyl 4-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylbutanoate
PubChem CID134201947
Molecular FormulaC14H13F3N2O2S2
Molecular Weight362.40 g/mol
Exact Mass362.04
IUPAC Namemethyl 4-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylbutanoate
SMILESCOC(=O)CCCSc1nc(-c2cccs2)cc(C(F)(F)F)n1
InChIInChI=1S/C14H13F3N2O2S2/c1-21-12(20)5-3-7-23-13-18-9(10-4-2-6-22-10)8-11(19-13)14(15,16)17/h2,4,6,8H,3,5,7H2,1H3
InChIKeyMRPBLCIHYOMQGZ-UHFFFAOYSA-N
XLogP4.27
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.40
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-tert-butyl-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
CID 1152391
N-[(2R)-butan-2-yl]-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
CID 1152387
N-(4-chloro-2,5-dimethoxyphenyl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
CID 1152330
ethyl 2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]oxyacetate
CID 822162
1-(4-chlorophenyl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone
CID 82018277
methyl 2-[[2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3145773
1-(3,4-dihydroxyphenyl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone
CID 4749919
1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone
CID 1152454
N-benzyl-N-methyl-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
CID 17095482
4-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(thiophen-2-ylmethyl)butanamide
CID 2237232
1-(4-ethylpiperazin-4-ium-1-yl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone
CID 7462100
1-(4-benzylpiperazin-1-yl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone
CID 1152375

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylbutanoate?
The IUPAC name of methyl 4-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylbutanoate (CID 134201947) is methyl 4-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylbutanoate.
What is the SMILES notation for methyl 4-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylbutanoate?
The canonical SMILES for methyl 4-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylbutanoate is COC(=O)CCCSc1nc(-c2cccs2)cc(C(F)(F)F)n1.
What is the InChIKey of methyl 4-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylbutanoate?
The InChIKey is MRPBLCIHYOMQGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N2O2S2/c1-21-12(20)5-3-7-23-13-18-9(10-4-2-6-22-10)8-11(19-13)14(15,16)17/h2,4,6,8H,3,5,7H2,1H3.
What are the key properties of methyl 4-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylbutanoate?
methyl 4-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylbutanoate has a molecular weight of 362.40 g/mol, XLogP of 4.27, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylbutanoate is sourced from PubChem (CID 134201947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).