2-thieno[3,2-d]pyrimidin-4-ylsulfanyl-N-[4-(trifluoromethoxy)phenyl]propanamide

C16H12F3N3O2S2 — CID 18275346

IUPAC2-thieno[3,2-d]pyrimidin-4-ylsulfanyl-N-[4-(trifluoromethoxy)phenyl]propanamide
SMILESCC(Sc1ncnc2ccsc12)C(=O)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C16H12F3N3O2S2/c1-9(26-15-13-12(6-7-25-13)20-8-21-15)14(23)22-10-2-4-11(5-3-10)24-16(17,18)19/h2-9H,1H3,(H,22,23)
InChIKeySNDKKHDBHXITQP-UHFFFAOYSA-N
MW399.42 g/mol
LogP4.71
Rot. Bonds5

About 2-thieno[3,2-d]pyrimidin-4-ylsulfanyl-N-[4-(trifluoromethoxy)phenyl]propanamide

2-thieno[3,2-d]pyrimidin-4-ylsulfanyl-N-[4-(trifluoromethoxy)phenyl]propanamide (PubChem CID 18275346) has the molecular formula C16H12F3N3O2S2 and a molecular weight of 399.42 g/mol. Its IUPAC name is 2-thieno[3,2-d]pyrimidin-4-ylsulfanyl-N-[4-(trifluoromethoxy)phenyl]propanamide.

Molecular Properties

Compound Name2-thieno[3,2-d]pyrimidin-4-ylsulfanyl-N-[4-(trifluoromethoxy)phenyl]propanamide
PubChem CID18275346
Molecular FormulaC16H12F3N3O2S2
Molecular Weight399.42 g/mol
Exact Mass399.03
IUPAC Name2-thieno[3,2-d]pyrimidin-4-ylsulfanyl-N-[4-(trifluoromethoxy)phenyl]propanamide
SMILESCC(Sc1ncnc2ccsc12)C(=O)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C16H12F3N3O2S2/c1-9(26-15-13-12(6-7-25-13)20-8-21-15)14(23)22-10-2-4-11(5-3-10)24-16(17,18)19/h2-9H,1H3,(H,22,23)
InChIKeySNDKKHDBHXITQP-UHFFFAOYSA-N
XLogP4.71
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.42
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-ethoxyphenyl)-2-thieno[3,2-d]pyrimidin-4-ylsulfanylpropanamide
CID 18123973
4-(2-thieno[3,2-d]pyrimidin-4-ylsulfanylpropanoylamino)benzamide
CID 51280442
2,2-dimethyl-N-[4-(2-thieno[3,2-d]pyrimidin-4-ylsulfanylpropanoyl)phenyl]propanamide
CID 46666372
(2R)-N-(phenylcarbamoyl)-2-thieno[3,2-d]pyrimidin-4-ylsulfanylpropanamide
CID 41045217
N-(3-chloro-4-cyanophenyl)-2-thieno[3,2-d]pyrimidin-4-ylsulfanylpropanamide
CID 51280486
N-[(4-methoxyphenyl)methyl]-2-thieno[3,2-d]pyrimidin-4-ylsulfanylpropanamide
CID 18123797
N-cycloheptyl-2-thieno[3,2-d]pyrimidin-4-ylsulfanylpropanamide
CID 18123984
N-(2-ethoxyphenyl)-2-thieno[3,2-d]pyrimidin-4-ylsulfanylpropanamide
CID 51280481
N-(2-methoxy-5-methylphenyl)-2-thieno[3,2-d]pyrimidin-4-ylsulfanylpropanamide
CID 18123978
2-[(5-chloro-2-pyridinyl)sulfanyl]-N-[4-(trifluoromethoxy)phenyl]propanamide
CID 112815696
2-methyl-N-[4-(2-thieno[3,2-d]pyrimidin-4-ylsulfanylacetyl)phenyl]propanamide
CID 34253042
N-(2-phenylpropyl)-2-thieno[3,2-d]pyrimidin-4-ylsulfanylpropanamide
CID 51280457

Frequently Asked Questions

What is the IUPAC name of 2-thieno[3,2-d]pyrimidin-4-ylsulfanyl-N-[4-(trifluoromethoxy)phenyl]propanamide?
The IUPAC name of 2-thieno[3,2-d]pyrimidin-4-ylsulfanyl-N-[4-(trifluoromethoxy)phenyl]propanamide (CID 18275346) is 2-thieno[3,2-d]pyrimidin-4-ylsulfanyl-N-[4-(trifluoromethoxy)phenyl]propanamide.
What is the SMILES notation for 2-thieno[3,2-d]pyrimidin-4-ylsulfanyl-N-[4-(trifluoromethoxy)phenyl]propanamide?
The canonical SMILES for 2-thieno[3,2-d]pyrimidin-4-ylsulfanyl-N-[4-(trifluoromethoxy)phenyl]propanamide is CC(Sc1ncnc2ccsc12)C(=O)Nc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 2-thieno[3,2-d]pyrimidin-4-ylsulfanyl-N-[4-(trifluoromethoxy)phenyl]propanamide?
The InChIKey is SNDKKHDBHXITQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3N3O2S2/c1-9(26-15-13-12(6-7-25-13)20-8-21-15)14(23)22-10-2-4-11(5-3-10)24-16(17,18)19/h2-9H,1H3,(H,22,23).
What are the key properties of 2-thieno[3,2-d]pyrimidin-4-ylsulfanyl-N-[4-(trifluoromethoxy)phenyl]propanamide?
2-thieno[3,2-d]pyrimidin-4-ylsulfanyl-N-[4-(trifluoromethoxy)phenyl]propanamide has a molecular weight of 399.42 g/mol, XLogP of 4.71, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-thieno[3,2-d]pyrimidin-4-ylsulfanyl-N-[4-(trifluoromethoxy)phenyl]propanamide is sourced from PubChem (CID 18275346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).