(7S)-7-tert-butyl-3-[2-(4-chlorophenyl)-2-oxoethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

C22H23ClN2O2S — CID 7708410

IUPAC(7S)-7-tert-butyl-3-[2-(4-chlorophenyl)-2-oxoethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCC(C)(C)[C@H]1CCc2c(sc3ncn(CC(=O)c4ccc(Cl)cc4)c(=O)c23)C1
InChIInChI=1S/C22H23ClN2O2S/c1-22(2,3)14-6-9-16-18(10-14)28-20-19(16)21(27)25(12-24-20)11-17(26)13-4-7-15(23)8-5-13/h4-5,7-8,12,14H,6,9-11H2,1-3H3/t14-/m0/s1
InChIKeyNPZXAWDXFFCJFA-AWEZNQCLSA-N
MW414.96 g/mol
LogP5.15
Rot. Bonds3

About (7S)-7-tert-butyl-3-[2-(4-chlorophenyl)-2-oxoethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

(7S)-7-tert-butyl-3-[2-(4-chlorophenyl)-2-oxoethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 7708410) has the molecular formula C22H23ClN2O2S and a molecular weight of 414.96 g/mol. Its IUPAC name is (7S)-7-tert-butyl-3-[2-(4-chlorophenyl)-2-oxoethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name(7S)-7-tert-butyl-3-[2-(4-chlorophenyl)-2-oxoethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID7708410
Molecular FormulaC22H23ClN2O2S
Molecular Weight414.96 g/mol
Exact Mass414.12
IUPAC Name(7S)-7-tert-butyl-3-[2-(4-chlorophenyl)-2-oxoethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCC(C)(C)[C@H]1CCc2c(sc3ncn(CC(=O)c4ccc(Cl)cc4)c(=O)c23)C1
InChIInChI=1S/C22H23ClN2O2S/c1-22(2,3)14-6-9-16-18(10-14)28-20-19(16)21(27)25(12-24-20)11-17(26)13-4-7-15(23)8-5-13/h4-5,7-8,12,14H,6,9-11H2,1-3H3/t14-/m0/s1
InChIKeyNPZXAWDXFFCJFA-AWEZNQCLSA-N
XLogP5.15
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.96
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (7S)-7-tert-butyl-3-[2-(4-chlorophenyl)-2-oxoethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one with MolForge

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Related Compounds

2-(7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-N-(2,5-dichlorophenyl)acetamide
CID 5113416
(7R)-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7629635
2-(7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)ethanethioamide
CID 82032206
2-(7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-N-(4-tert-butylphenyl)acetamide
CID 44644565
2-(7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-N-(4-fluorophenyl)acetamide
CID 44636341
ethyl 4-[[(7R)-7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]methyl]benzoate
CID 7710199
(7S)-7-methyl-3-phenacyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7708379
6-[2-(7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]-4-propyl-1,4-benzoxazin-3-one
CID 23408465
pentyl 2-(7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetate
CID 44636655
(7R)-7-methyl-3-[2-oxo-2-(4-phenylphenyl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7629600
propyl 4-[(7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)methyl]benzoate
CID 44638049
3-[2-(4-ethoxyphenyl)-2-oxoethyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 78561368

Frequently Asked Questions

What is the IUPAC name of (7S)-7-tert-butyl-3-[2-(4-chlorophenyl)-2-oxoethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of (7S)-7-tert-butyl-3-[2-(4-chlorophenyl)-2-oxoethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 7708410) is (7S)-7-tert-butyl-3-[2-(4-chlorophenyl)-2-oxoethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for (7S)-7-tert-butyl-3-[2-(4-chlorophenyl)-2-oxoethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for (7S)-7-tert-butyl-3-[2-(4-chlorophenyl)-2-oxoethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is CC(C)(C)[C@H]1CCc2c(sc3ncn(CC(=O)c4ccc(Cl)cc4)c(=O)c23)C1.
What is the InChIKey of (7S)-7-tert-butyl-3-[2-(4-chlorophenyl)-2-oxoethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is NPZXAWDXFFCJFA-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H23ClN2O2S/c1-22(2,3)14-6-9-16-18(10-14)28-20-19(16)21(27)25(12-24-20)11-17(26)13-4-7-15(23)8-5-13/h4-5,7-8,12,14H,6,9-11H2,1-3H3/t14-/m0/s1.
What are the key properties of (7S)-7-tert-butyl-3-[2-(4-chlorophenyl)-2-oxoethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
(7S)-7-tert-butyl-3-[2-(4-chlorophenyl)-2-oxoethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 414.96 g/mol, XLogP of 5.15, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-tert-butyl-3-[2-(4-chlorophenyl)-2-oxoethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 7708410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).