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

C19H18ClFN2OS — CID 40636745

IUPAC(7S)-3-(3-chloro-4-fluorophenyl)-7-ethyl-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCC[C@H]1CCc2c(sc3nc(C)n(-c4ccc(F)c(Cl)c4)c(=O)c23)C1
InChIInChI=1S/C19H18ClFN2OS/c1-3-11-4-6-13-16(8-11)25-18-17(13)19(24)23(10(2)22-18)12-5-7-15(21)14(20)9-12/h5,7,9,11H,3-4,6,8H2,1-2H3/t11-/m0/s1
InChIKeyRJFQVHLNFMREAV-NSHDSACASA-N
MW376.88 g/mol
LogP5.06
Rot. Bonds2

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

(7S)-3-(3-chloro-4-fluorophenyl)-7-ethyl-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 40636745) has the molecular formula C19H18ClFN2OS and a molecular weight of 376.88 g/mol. Its IUPAC name is (7S)-3-(3-chloro-4-fluorophenyl)-7-ethyl-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name(7S)-3-(3-chloro-4-fluorophenyl)-7-ethyl-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID40636745
Molecular FormulaC19H18ClFN2OS
Molecular Weight376.88 g/mol
Exact Mass376.08
IUPAC Name(7S)-3-(3-chloro-4-fluorophenyl)-7-ethyl-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCC[C@H]1CCc2c(sc3nc(C)n(-c4ccc(F)c(Cl)c4)c(=O)c23)C1
InChIInChI=1S/C19H18ClFN2OS/c1-3-11-4-6-13-16(8-11)25-18-17(13)19(24)23(10(2)22-18)12-5-7-15(21)14(20)9-12/h5,7,9,11H,3-4,6,8H2,1-2H3/t11-/m0/s1
InChIKeyRJFQVHLNFMREAV-NSHDSACASA-N
XLogP5.06
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.88
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

3-(4-bromophenyl)-2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2853990
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
3-(4-chlorophenyl)-7-methyl-2-(2-methylpropylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 4593278
(7S)-2,7-dimethyl-3-(2-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 806202
2-[(7-ethyl-4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(4-fluorophenyl)acetamide
CID 3116878
10-methyl-11-(4-methylphenyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 583310
(2R)-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]propanamide
CID 2548918
N-benzyl-2-[(7-ethyl-4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 2876715
N-(3-chloro-4-fluorophenyl)-2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl]acetamide
CID 1182115
N-(3-chloro-4-fluorophenyl)-2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetamide
CID 7574877
3-(5-chloro-2-methoxyphenyl)-7-methyl-2-propylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 4302345
2-[[(7S)-3-(3-chloro-4-methylphenyl)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 2383324

Frequently Asked Questions

What is the IUPAC name of (7S)-3-(3-chloro-4-fluorophenyl)-7-ethyl-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of (7S)-3-(3-chloro-4-fluorophenyl)-7-ethyl-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 40636745) is (7S)-3-(3-chloro-4-fluorophenyl)-7-ethyl-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for (7S)-3-(3-chloro-4-fluorophenyl)-7-ethyl-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for (7S)-3-(3-chloro-4-fluorophenyl)-7-ethyl-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is CC[C@H]1CCc2c(sc3nc(C)n(-c4ccc(F)c(Cl)c4)c(=O)c23)C1.
What is the InChIKey of (7S)-3-(3-chloro-4-fluorophenyl)-7-ethyl-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is RJFQVHLNFMREAV-NSHDSACASA-N. The full InChI is InChI=1S/C19H18ClFN2OS/c1-3-11-4-6-13-16(8-11)25-18-17(13)19(24)23(10(2)22-18)12-5-7-15(21)14(20)9-12/h5,7,9,11H,3-4,6,8H2,1-2H3/t11-/m0/s1.
What are the key properties of (7S)-3-(3-chloro-4-fluorophenyl)-7-ethyl-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
(7S)-3-(3-chloro-4-fluorophenyl)-7-ethyl-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 376.88 g/mol, XLogP of 5.06, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-3-(3-chloro-4-fluorophenyl)-7-ethyl-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 40636745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).