1-(2-fluorophenyl)-2-[[(7S)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]ethanone

C19H17FN2OS2 — CID 7637535

IUPAC1-(2-fluorophenyl)-2-[[(7S)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]ethanone
SMILESC[C@H]1CCc2c(sc3ncnc(SCC(=O)c4ccccc4F)c23)C1
InChIInChI=1S/C19H17FN2OS2/c1-11-6-7-13-16(8-11)25-19-17(13)18(21-10-22-19)24-9-15(23)12-4-2-3-5-14(12)20/h2-5,10-11H,6-9H2,1H3/t11-/m0/s1
InChIKeyIIOBPJYGIRTGDO-NSHDSACASA-N
MW372.49 g/mol
LogP4.93
Rot. Bonds4

About 1-(2-fluorophenyl)-2-[[(7S)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]ethanone

1-(2-fluorophenyl)-2-[[(7S)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]ethanone (PubChem CID 7637535) has the molecular formula C19H17FN2OS2 and a molecular weight of 372.49 g/mol. Its IUPAC name is 1-(2-fluorophenyl)-2-[[(7S)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(2-fluorophenyl)-2-[[(7S)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]ethanone
PubChem CID7637535
Molecular FormulaC19H17FN2OS2
Molecular Weight372.49 g/mol
Exact Mass372.08
IUPAC Name1-(2-fluorophenyl)-2-[[(7S)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]ethanone
SMILESC[C@H]1CCc2c(sc3ncnc(SCC(=O)c4ccccc4F)c23)C1
InChIInChI=1S/C19H17FN2OS2/c1-11-6-7-13-16(8-11)25-19-17(13)18(21-10-22-19)24-9-15(23)12-4-2-3-5-14(12)20/h2-5,10-11H,6-9H2,1H3/t11-/m0/s1
InChIKeyIIOBPJYGIRTGDO-NSHDSACASA-N
XLogP4.93
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-chlorophenyl)-2-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]ethanone
CID 1189825
1-(2-fluorophenyl)-2-[[(13S)-13-methyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl]sulfanyl]ethanone
CID 1173122
2-[[(7S)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetic acid
CID 724892
N-benzyl-2-[[(7S)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetamide
CID 2295750
benzyl 2-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetate
CID 7674098
2-[[(7S)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]-1-(3-nitrophenyl)ethanone
CID 1191500
cyclopentyl 2-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetate
CID 44639454
(4-methylcyclohexyl) 2-[[(7S)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetate
CID 7747557
N-(2,6-diethylphenyl)-2-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide
CID 44636119
1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[(7S)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]ethanone
CID 1132474
2-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-N-naphthalen-2-ylacetamide
CID 44640959
N-(3-acetylphenyl)-2-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetamide
CID 6551226

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluorophenyl)-2-[[(7S)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]ethanone?
The IUPAC name of 1-(2-fluorophenyl)-2-[[(7S)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]ethanone (CID 7637535) is 1-(2-fluorophenyl)-2-[[(7S)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(2-fluorophenyl)-2-[[(7S)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(2-fluorophenyl)-2-[[(7S)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]ethanone is C[C@H]1CCc2c(sc3ncnc(SCC(=O)c4ccccc4F)c23)C1.
What is the InChIKey of 1-(2-fluorophenyl)-2-[[(7S)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]ethanone?
The InChIKey is IIOBPJYGIRTGDO-NSHDSACASA-N. The full InChI is InChI=1S/C19H17FN2OS2/c1-11-6-7-13-16(8-11)25-19-17(13)18(21-10-22-19)24-9-15(23)12-4-2-3-5-14(12)20/h2-5,10-11H,6-9H2,1H3/t11-/m0/s1.
What are the key properties of 1-(2-fluorophenyl)-2-[[(7S)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]ethanone?
1-(2-fluorophenyl)-2-[[(7S)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]ethanone has a molecular weight of 372.49 g/mol, XLogP of 4.93, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluorophenyl)-2-[[(7S)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]ethanone is sourced from PubChem (CID 7637535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).