5-(4-fluorophenyl)-4-[2-[(S)-phenylsulfinyl]ethylsulfanyl]thieno[2,3-d]pyrimidine

C20H15FN2OS3 — CID 97016349

IUPAC5-(4-fluorophenyl)-4-[2-[(S)-phenylsulfinyl]ethylsulfanyl]thieno[2,3-d]pyrimidine
SMILESO=[S@@](CCSc1ncnc2scc(-c3ccc(F)cc3)c12)c1ccccc1
InChIInChI=1S/C20H15FN2OS3/c21-15-8-6-14(7-9-15)17-12-26-20-18(17)19(22-13-23-20)25-10-11-27(24)16-4-2-1-3-5-16/h1-9,12-13H,10-11H2/t27-/m0/s1
InChIKeyLFEZDMXFRDBJBK-MHZLTWQESA-N
MW414.55 g/mol
LogP5.40
Rot. Bonds6

About 5-(4-fluorophenyl)-4-[2-[(S)-phenylsulfinyl]ethylsulfanyl]thieno[2,3-d]pyrimidine

5-(4-fluorophenyl)-4-[2-[(S)-phenylsulfinyl]ethylsulfanyl]thieno[2,3-d]pyrimidine (PubChem CID 97016349) has the molecular formula C20H15FN2OS3 and a molecular weight of 414.55 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-4-[2-[(S)-phenylsulfinyl]ethylsulfanyl]thieno[2,3-d]pyrimidine.

Molecular Properties

Compound Name5-(4-fluorophenyl)-4-[2-[(S)-phenylsulfinyl]ethylsulfanyl]thieno[2,3-d]pyrimidine
PubChem CID97016349
Molecular FormulaC20H15FN2OS3
Molecular Weight414.55 g/mol
Exact Mass414.03
IUPAC Name5-(4-fluorophenyl)-4-[2-[(S)-phenylsulfinyl]ethylsulfanyl]thieno[2,3-d]pyrimidine
SMILESO=[S@@](CCSc1ncnc2scc(-c3ccc(F)cc3)c12)c1ccccc1
InChIInChI=1S/C20H15FN2OS3/c21-15-8-6-14(7-9-15)17-12-26-20-18(17)19(22-13-23-20)25-10-11-27(24)16-4-2-1-3-5-16/h1-9,12-13H,10-11H2/t27-/m0/s1
InChIKeyLFEZDMXFRDBJBK-MHZLTWQESA-N
XLogP5.40
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.55
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-fluorophenyl)-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone
CID 1169587
6-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine
CID 39967246
2-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-N-[(1-methylimidazol-2-yl)-phenylmethyl]acetamide
CID 24597080
3-[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylpropanoic acid
CID 3682432
3-(N-[2-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetyl]anilino)propanamide
CID 27354310
2-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-N,N-di(propan-2-yl)acetamide
CID 1139710
2-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-N-[1-(2-methoxyphenyl)ethyl]acetamide
CID 55365766
1-(5-fluoro-2-methoxyphenyl)-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone
CID 1169601
3-[5-(4-bromophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylpropanoate
CID 3595661
5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-amine
CID 28849118
1-(4-methylphenyl)-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone
CID 7674173
2-[2-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylmethyl]-4-oxoquinazolin-3-yl]acetamide
CID 16571414

Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)-4-[2-[(S)-phenylsulfinyl]ethylsulfanyl]thieno[2,3-d]pyrimidine?
The IUPAC name of 5-(4-fluorophenyl)-4-[2-[(S)-phenylsulfinyl]ethylsulfanyl]thieno[2,3-d]pyrimidine (CID 97016349) is 5-(4-fluorophenyl)-4-[2-[(S)-phenylsulfinyl]ethylsulfanyl]thieno[2,3-d]pyrimidine.
What is the SMILES notation for 5-(4-fluorophenyl)-4-[2-[(S)-phenylsulfinyl]ethylsulfanyl]thieno[2,3-d]pyrimidine?
The canonical SMILES for 5-(4-fluorophenyl)-4-[2-[(S)-phenylsulfinyl]ethylsulfanyl]thieno[2,3-d]pyrimidine is O=[S@@](CCSc1ncnc2scc(-c3ccc(F)cc3)c12)c1ccccc1.
What is the InChIKey of 5-(4-fluorophenyl)-4-[2-[(S)-phenylsulfinyl]ethylsulfanyl]thieno[2,3-d]pyrimidine?
The InChIKey is LFEZDMXFRDBJBK-MHZLTWQESA-N. The full InChI is InChI=1S/C20H15FN2OS3/c21-15-8-6-14(7-9-15)17-12-26-20-18(17)19(22-13-23-20)25-10-11-27(24)16-4-2-1-3-5-16/h1-9,12-13H,10-11H2/t27-/m0/s1.
What are the key properties of 5-(4-fluorophenyl)-4-[2-[(S)-phenylsulfinyl]ethylsulfanyl]thieno[2,3-d]pyrimidine?
5-(4-fluorophenyl)-4-[2-[(S)-phenylsulfinyl]ethylsulfanyl]thieno[2,3-d]pyrimidine has a molecular weight of 414.55 g/mol, XLogP of 5.40, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)-4-[2-[(S)-phenylsulfinyl]ethylsulfanyl]thieno[2,3-d]pyrimidine is sourced from PubChem (CID 97016349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).