1-[4-methoxy-3-(thieno[2,3-d]pyrimidin-4-ylsulfanylmethyl)phenyl]ethanone

C16H14N2O2S2 — CID 2541228

IUPAC1-[4-methoxy-3-(thieno[2,3-d]pyrimidin-4-ylsulfanylmethyl)phenyl]ethanone
SMILESCOc1ccc(C(C)=O)cc1CSc1ncnc2sccc12
InChIInChI=1S/C16H14N2O2S2/c1-10(19)11-3-4-14(20-2)12(7-11)8-22-16-13-5-6-21-15(13)17-9-18-16/h3-7,9H,8H2,1-2H3
InChIKeyYTFUVTJDFIQBPV-UHFFFAOYSA-N
MW330.43 g/mol
LogP4.19
Rot. Bonds5

About 1-[4-methoxy-3-(thieno[2,3-d]pyrimidin-4-ylsulfanylmethyl)phenyl]ethanone

1-[4-methoxy-3-(thieno[2,3-d]pyrimidin-4-ylsulfanylmethyl)phenyl]ethanone (PubChem CID 2541228) has the molecular formula C16H14N2O2S2 and a molecular weight of 330.43 g/mol. Its IUPAC name is 1-[4-methoxy-3-(thieno[2,3-d]pyrimidin-4-ylsulfanylmethyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[4-methoxy-3-(thieno[2,3-d]pyrimidin-4-ylsulfanylmethyl)phenyl]ethanone
PubChem CID2541228
Molecular FormulaC16H14N2O2S2
Molecular Weight330.43 g/mol
Exact Mass330.05
IUPAC Name1-[4-methoxy-3-(thieno[2,3-d]pyrimidin-4-ylsulfanylmethyl)phenyl]ethanone
SMILESCOc1ccc(C(C)=O)cc1CSc1ncnc2sccc12
InChIInChI=1S/C16H14N2O2S2/c1-10(19)11-3-4-14(20-2)12(7-11)8-22-16-13-5-6-21-15(13)17-9-18-16/h3-7,9H,8H2,1-2H3
InChIKeyYTFUVTJDFIQBPV-UHFFFAOYSA-N
XLogP4.19
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[3-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-4-methoxyphenyl]ethanone
CID 2696427
1-[4-methoxy-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]phenyl]ethanone
CID 7557457
1-[3-(ethylsulfanylmethyl)-4-methoxyphenyl]ethanone
CID 43789568
2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-1H-pyrimidin-6-one
CID 2798614
2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-4,5,6-trimethylpyridine-3-carboxamide
CID 17474066
(5-acetyl-2-methoxyphenyl)methyl thiocyanate
CID 2803530
1-[4-methoxy-3-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]phenyl]ethanone
CID 55021251
1-[4-methoxy-3-[(3-methyl-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium-6-yl)sulfanylmethyl]phenyl]ethanone
CID 7188916
1-[4-methoxy-3-(propylsulfanylmethyl)phenyl]ethanone
CID 43789572
1-[3-(hydroxymethyl)-4-methoxyphenyl]ethanone
CID 4689851
2-(5-acetyl-2-methoxyphenyl)acetic acid
CID 2535148
1-[4-ethoxy-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]phenyl]ethanone
CID 60626918

Frequently Asked Questions

What is the IUPAC name of 1-[4-methoxy-3-(thieno[2,3-d]pyrimidin-4-ylsulfanylmethyl)phenyl]ethanone?
The IUPAC name of 1-[4-methoxy-3-(thieno[2,3-d]pyrimidin-4-ylsulfanylmethyl)phenyl]ethanone (CID 2541228) is 1-[4-methoxy-3-(thieno[2,3-d]pyrimidin-4-ylsulfanylmethyl)phenyl]ethanone.
What is the SMILES notation for 1-[4-methoxy-3-(thieno[2,3-d]pyrimidin-4-ylsulfanylmethyl)phenyl]ethanone?
The canonical SMILES for 1-[4-methoxy-3-(thieno[2,3-d]pyrimidin-4-ylsulfanylmethyl)phenyl]ethanone is COc1ccc(C(C)=O)cc1CSc1ncnc2sccc12.
What is the InChIKey of 1-[4-methoxy-3-(thieno[2,3-d]pyrimidin-4-ylsulfanylmethyl)phenyl]ethanone?
The InChIKey is YTFUVTJDFIQBPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O2S2/c1-10(19)11-3-4-14(20-2)12(7-11)8-22-16-13-5-6-21-15(13)17-9-18-16/h3-7,9H,8H2,1-2H3.
What are the key properties of 1-[4-methoxy-3-(thieno[2,3-d]pyrimidin-4-ylsulfanylmethyl)phenyl]ethanone?
1-[4-methoxy-3-(thieno[2,3-d]pyrimidin-4-ylsulfanylmethyl)phenyl]ethanone has a molecular weight of 330.43 g/mol, XLogP of 4.19, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methoxy-3-(thieno[2,3-d]pyrimidin-4-ylsulfanylmethyl)phenyl]ethanone is sourced from PubChem (CID 2541228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).