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

C21H20FN3OS2 — CID 8004752

IUPAC2-[[(7S)-3-[2-(4-fluorophenyl)ethyl]-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetonitrile
SMILESC[C@H]1CCc2c(sc3nc(SCC#N)n(CCc4ccc(F)cc4)c(=O)c23)C1
InChIInChI=1S/C21H20FN3OS2/c1-13-2-7-16-17(12-13)28-19-18(16)20(26)25(21(24-19)27-11-9-23)10-8-14-3-5-15(22)6-4-14/h3-6,13H,2,7-8,10-12H2,1H3/t13-/m0/s1
InChIKeyZASYMMCAJZITBM-ZDUSSCGKSA-N
MW413.54 g/mol
LogP4.58
Rot. Bonds5

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

2-[[(7S)-3-[2-(4-fluorophenyl)ethyl]-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetonitrile (PubChem CID 8004752) has the molecular formula C21H20FN3OS2 and a molecular weight of 413.54 g/mol. Its IUPAC name is 2-[[(7S)-3-[2-(4-fluorophenyl)ethyl]-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetonitrile.

Molecular Properties

Compound Name2-[[(7S)-3-[2-(4-fluorophenyl)ethyl]-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetonitrile
PubChem CID8004752
Molecular FormulaC21H20FN3OS2
Molecular Weight413.54 g/mol
Exact Mass413.10
IUPAC Name2-[[(7S)-3-[2-(4-fluorophenyl)ethyl]-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetonitrile
SMILESC[C@H]1CCc2c(sc3nc(SCC#N)n(CCc4ccc(F)cc4)c(=O)c23)C1
InChIInChI=1S/C21H20FN3OS2/c1-13-2-7-16-17(12-13)28-19-18(16)20(26)25(21(24-19)27-11-9-23)10-8-14-3-5-15(22)6-4-14/h3-6,13H,2,7-8,10-12H2,1H3/t13-/m0/s1
InChIKeyZASYMMCAJZITBM-ZDUSSCGKSA-N
XLogP4.58
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.54
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[(7S)-7-methyl-3-(3-methylbutyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetonitrile
CID 7537168
2-[(7-methyl-4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetonitrile
CID 5137852
2-[[(7R)-7-methyl-4-oxo-3-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 2580803
(7R)-2-[(4-fluorophenyl)methylsulfanyl]-7-methyl-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7170591
2-[[(7S)-7-tert-butyl-4-oxo-3-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetonitrile
CID 7770943
2-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-7-methyl-3-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 24577744
2-[[3-[2-(3,4-dimethoxyphenyl)ethyl]-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 3438190
(7R)-3-[2-(4-fluorophenyl)ethyl]-7-methyl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2433219
2-[[(7R)-3-(3-chloro-4-methylphenyl)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetonitrile
CID 7808394
N-(cyanomethyl)-2-[[7-methyl-3-(3-methylbutyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 56570716
4-[[(7S)-7-methyl-4-oxo-3-[[(2R)-oxolan-2-yl]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]butanenitrile
CID 7823771
3-[[(7R)-3-(furan-2-ylmethyl)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propanenitrile
CID 7804245

Frequently Asked Questions

What is the IUPAC name of 2-[[(7S)-3-[2-(4-fluorophenyl)ethyl]-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetonitrile?
The IUPAC name of 2-[[(7S)-3-[2-(4-fluorophenyl)ethyl]-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetonitrile (CID 8004752) is 2-[[(7S)-3-[2-(4-fluorophenyl)ethyl]-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetonitrile.
What is the SMILES notation for 2-[[(7S)-3-[2-(4-fluorophenyl)ethyl]-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetonitrile?
The canonical SMILES for 2-[[(7S)-3-[2-(4-fluorophenyl)ethyl]-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetonitrile is C[C@H]1CCc2c(sc3nc(SCC#N)n(CCc4ccc(F)cc4)c(=O)c23)C1.
What is the InChIKey of 2-[[(7S)-3-[2-(4-fluorophenyl)ethyl]-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetonitrile?
The InChIKey is ZASYMMCAJZITBM-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H20FN3OS2/c1-13-2-7-16-17(12-13)28-19-18(16)20(26)25(21(24-19)27-11-9-23)10-8-14-3-5-15(22)6-4-14/h3-6,13H,2,7-8,10-12H2,1H3/t13-/m0/s1.
What are the key properties of 2-[[(7S)-3-[2-(4-fluorophenyl)ethyl]-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetonitrile?
2-[[(7S)-3-[2-(4-fluorophenyl)ethyl]-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetonitrile has a molecular weight of 413.54 g/mol, XLogP of 4.58, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(7S)-3-[2-(4-fluorophenyl)ethyl]-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetonitrile is sourced from PubChem (CID 8004752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).