(2S)-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1-(4-fluorophenyl)propan-1-one

C17H15FN2OS2 — CID 7887430

IUPAC(2S)-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1-(4-fluorophenyl)propan-1-one
SMILESCc1sc2ncnc(S[C@@H](C)C(=O)c3ccc(F)cc3)c2c1C
InChIInChI=1S/C17H15FN2OS2/c1-9-10(2)22-16-14(9)17(20-8-19-16)23-11(3)15(21)12-4-6-13(18)7-5-12/h4-8,11H,1-3H3/t11-/m0/s1
InChIKeyOGEKXMLUHWWCKL-NSHDSACASA-N
MW346.45 g/mol
LogP4.81
Rot. Bonds4

About (2S)-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1-(4-fluorophenyl)propan-1-one

(2S)-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1-(4-fluorophenyl)propan-1-one (PubChem CID 7887430) has the molecular formula C17H15FN2OS2 and a molecular weight of 346.45 g/mol. Its IUPAC name is (2S)-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1-(4-fluorophenyl)propan-1-one.

Molecular Properties

Compound Name(2S)-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1-(4-fluorophenyl)propan-1-one
PubChem CID7887430
Molecular FormulaC17H15FN2OS2
Molecular Weight346.45 g/mol
Exact Mass346.06
IUPAC Name(2S)-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1-(4-fluorophenyl)propan-1-one
SMILESCc1sc2ncnc(S[C@@H](C)C(=O)c3ccc(F)cc3)c2c1C
InChIInChI=1S/C17H15FN2OS2/c1-9-10(2)22-16-14(9)17(20-8-19-16)23-11(3)15(21)12-4-6-13(18)7-5-12/h4-8,11H,1-3H3/t11-/m0/s1
InChIKeyOGEKXMLUHWWCKL-NSHDSACASA-N
XLogP4.81
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.45
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (2S)-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1-(4-fluorophenyl)propan-1-one with MolForge

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Related Compounds

(2S)-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-[(3-fluorophenyl)methyl]-N-methylpropanamide
CID 8521930
(2R)-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-phenylpropanamide
CID 2612450
N'-[(2S)-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanoyl]benzohydrazide
CID 8944380
(2S)-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1-pyrrolidin-1-ylpropan-1-one
CID 7887273
4-(difluoromethylsulfanyl)-5,6-dimethylthieno[2,3-d]pyrimidine
CID 2099930
2-[1-(4-fluorophenyl)-1-oxopropan-2-yl]sulfanyl-3,5,6-trimethylthieno[2,3-d]pyrimidin-4-one
CID 55309369
(2R)-1-(4-ethoxyphenyl)-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropan-1-one
CID 7631537
1-(4-fluorophenyl)-2-quinazolin-4-ylsulfanylpropan-1-one
CID 78761229
(2-chlorophenyl)methyl 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanoate
CID 2792063
N-(cyclopropylcarbamoyl)-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanamide
CID 17400239
1-(4-bromophenyl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)propan-1-one
CID 4837000
1-(4-fluorophenyl)-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylpropan-1-one
CID 51319792

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1-(4-fluorophenyl)propan-1-one?
The IUPAC name of (2S)-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1-(4-fluorophenyl)propan-1-one (CID 7887430) is (2S)-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1-(4-fluorophenyl)propan-1-one.
What is the SMILES notation for (2S)-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1-(4-fluorophenyl)propan-1-one?
The canonical SMILES for (2S)-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1-(4-fluorophenyl)propan-1-one is Cc1sc2ncnc(S[C@@H](C)C(=O)c3ccc(F)cc3)c2c1C.
What is the InChIKey of (2S)-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1-(4-fluorophenyl)propan-1-one?
The InChIKey is OGEKXMLUHWWCKL-NSHDSACASA-N. The full InChI is InChI=1S/C17H15FN2OS2/c1-9-10(2)22-16-14(9)17(20-8-19-16)23-11(3)15(21)12-4-6-13(18)7-5-12/h4-8,11H,1-3H3/t11-/m0/s1.
What are the key properties of (2S)-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1-(4-fluorophenyl)propan-1-one?
(2S)-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1-(4-fluorophenyl)propan-1-one has a molecular weight of 346.45 g/mol, XLogP of 4.81, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1-(4-fluorophenyl)propan-1-one is sourced from PubChem (CID 7887430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).