(7R)-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

C23H26N2O2S — CID 7629635

IUPAC(7R)-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESC[C@@H]1CCc2c(sc3ncn(CC(=O)c4ccc(C(C)(C)C)cc4)c(=O)c23)C1
InChIInChI=1S/C23H26N2O2S/c1-14-5-10-17-19(11-14)28-21-20(17)22(27)25(13-24-21)12-18(26)15-6-8-16(9-7-15)23(2,3)4/h6-9,13-14H,5,10-12H2,1-4H3/t14-/m1/s1
InChIKeySBMOBIJCUXAQER-CQSZACIVSA-N
MW394.54 g/mol
LogP4.76
Rot. Bonds3

About (7R)-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

(7R)-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 7629635) has the molecular formula C23H26N2O2S and a molecular weight of 394.54 g/mol. Its IUPAC name is (7R)-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name(7R)-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID7629635
Molecular FormulaC23H26N2O2S
Molecular Weight394.54 g/mol
Exact Mass394.17
IUPAC Name(7R)-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESC[C@@H]1CCc2c(sc3ncn(CC(=O)c4ccc(C(C)(C)C)cc4)c(=O)c23)C1
InChIInChI=1S/C23H26N2O2S/c1-14-5-10-17-19(11-14)28-21-20(17)22(27)25(13-24-21)12-18(26)15-6-8-16(9-7-15)23(2,3)4/h6-9,13-14H,5,10-12H2,1-4H3/t14-/m1/s1
InChIKeySBMOBIJCUXAQER-CQSZACIVSA-N
XLogP4.76
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.54
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(7S)-7-methyl-3-phenacyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7708379
(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
N-(4-tert-butylphenyl)-2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetamide
CID 7629559
3-[2-(4-ethoxyphenyl)-2-oxoethyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 78561368
7-methyl-3-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 46817837
(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
(7R)-3-[2-(2,4-dimethylphenyl)-2-oxoethyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7885455
3-(2,2-dimethylpropyl)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 70862894
(7R)-7-methyl-3-[2-oxo-2-(1H-pyrrol-2-yl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7885397
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
(7R)-7-methyl-3-[2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 1190024
(7R)-3-[2-(2,5-diethylphenyl)-2-oxoethyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7629761

Frequently Asked Questions

What is the IUPAC name of (7R)-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of (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) is (7R)-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for (7R)-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for (7R)-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is C[C@@H]1CCc2c(sc3ncn(CC(=O)c4ccc(C(C)(C)C)cc4)c(=O)c23)C1.
What is the InChIKey of (7R)-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is SBMOBIJCUXAQER-CQSZACIVSA-N. The full InChI is InChI=1S/C23H26N2O2S/c1-14-5-10-17-19(11-14)28-21-20(17)22(27)25(13-24-21)12-18(26)15-6-8-16(9-7-15)23(2,3)4/h6-9,13-14H,5,10-12H2,1-4H3/t14-/m1/s1.
What are the key properties of (7R)-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
(7R)-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 394.54 g/mol, XLogP of 4.76, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 7629635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).