(7S)-2-[(Z)-1-chloro-2-(3-fluorophenyl)ethenyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

C19H16ClFN2OS — CID 8586497

IUPAC(7S)-2-[(Z)-1-chloro-2-(3-fluorophenyl)ethenyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESC[C@H]1CCc2c(sc3nc(/C(Cl)=C/c4cccc(F)c4)[nH]c(=O)c23)C1
InChIInChI=1S/C19H16ClFN2OS/c1-10-5-6-13-15(7-10)25-19-16(13)18(24)22-17(23-19)14(20)9-11-3-2-4-12(21)8-11/h2-4,8-10H,5-7H2,1H3,(H,22,23,24)/b14-9-/t10-/m0/s1
InChIKeySETKJAPXSHKOOZ-ADVUTCEVSA-N
MW374.87 g/mol
LogP4.99
Rot. Bonds2

About (7S)-2-[(Z)-1-chloro-2-(3-fluorophenyl)ethenyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

(7S)-2-[(Z)-1-chloro-2-(3-fluorophenyl)ethenyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 8586497) has the molecular formula C19H16ClFN2OS and a molecular weight of 374.87 g/mol. Its IUPAC name is (7S)-2-[(Z)-1-chloro-2-(3-fluorophenyl)ethenyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name(7S)-2-[(Z)-1-chloro-2-(3-fluorophenyl)ethenyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID8586497
Molecular FormulaC19H16ClFN2OS
Molecular Weight374.87 g/mol
Exact Mass374.07
IUPAC Name(7S)-2-[(Z)-1-chloro-2-(3-fluorophenyl)ethenyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESC[C@H]1CCc2c(sc3nc(/C(Cl)=C/c4cccc(F)c4)[nH]c(=O)c23)C1
InChIInChI=1S/C19H16ClFN2OS/c1-10-5-6-13-15(7-10)25-19-16(13)18(24)22-17(23-19)14(20)9-11-3-2-4-12(21)8-11/h2-4,8-10H,5-7H2,1H3,(H,22,23,24)/b14-9-/t10-/m0/s1
InChIKeySETKJAPXSHKOOZ-ADVUTCEVSA-N
XLogP4.99
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.87
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (7S)-2-[(Z)-1-chloro-2-(3-fluorophenyl)ethenyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one with MolForge

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Related Compounds

(7S)-2-[(Z)-1-chloro-2-(3-nitrophenyl)ethenyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 8586479
[(1S)-1-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethyl] 3-fluorobenzoate
CID 7932936
(Z)-3-(3,4-dimethoxyphenyl)-2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]prop-2-enenitrile
CID 92967173
N-(3-fluorophenyl)-2-[[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methylsulfanyl]acetamide
CID 8928895
4-[(E)-2-cyano-2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)ethenyl]benzonitrile
CID 42911397
(7R)-2-[(E)-2-(3-methoxyphenyl)ethenyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 8586277
10-[(Z)-1-chloro-2-(4-hydroxyphenyl)ethenyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 135809676
(E)-3-(4-methoxyphenyl)-2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]prop-2-enenitrile
CID 7809373
(E)-2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-3-(2,4,6-trimethylphenyl)prop-2-enenitrile
CID 6020261
ethyl 7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidine-2-carboxylate
CID 3150775
(7R)-7-methyl-2-propan-2-yl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7391303
2-[1-(4-benzoylpiperidin-1-yl)ethyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 16583016

Frequently Asked Questions

What is the IUPAC name of (7S)-2-[(Z)-1-chloro-2-(3-fluorophenyl)ethenyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of (7S)-2-[(Z)-1-chloro-2-(3-fluorophenyl)ethenyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 8586497) is (7S)-2-[(Z)-1-chloro-2-(3-fluorophenyl)ethenyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for (7S)-2-[(Z)-1-chloro-2-(3-fluorophenyl)ethenyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for (7S)-2-[(Z)-1-chloro-2-(3-fluorophenyl)ethenyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is C[C@H]1CCc2c(sc3nc(/C(Cl)=C/c4cccc(F)c4)[nH]c(=O)c23)C1.
What is the InChIKey of (7S)-2-[(Z)-1-chloro-2-(3-fluorophenyl)ethenyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is SETKJAPXSHKOOZ-ADVUTCEVSA-N. The full InChI is InChI=1S/C19H16ClFN2OS/c1-10-5-6-13-15(7-10)25-19-16(13)18(24)22-17(23-19)14(20)9-11-3-2-4-12(21)8-11/h2-4,8-10H,5-7H2,1H3,(H,22,23,24)/b14-9-/t10-/m0/s1.
What are the key properties of (7S)-2-[(Z)-1-chloro-2-(3-fluorophenyl)ethenyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
(7S)-2-[(Z)-1-chloro-2-(3-fluorophenyl)ethenyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 374.87 g/mol, XLogP of 4.99, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-2-[(Z)-1-chloro-2-(3-fluorophenyl)ethenyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 8586497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).