(2S,7S)-7-(2-methylbutan-2-yl)-2-(4-propan-2-ylphenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one

C24H32N2OS — CID 7281096

IUPAC(2S,7S)-7-(2-methylbutan-2-yl)-2-(4-propan-2-ylphenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCCC(C)(C)[C@H]1CCc2c(sc3c2C(=O)N[C@H](c2ccc(C(C)C)cc2)N3)C1
InChIInChI=1S/C24H32N2OS/c1-6-24(4,5)17-11-12-18-19(13-17)28-23-20(18)22(27)25-21(26-23)16-9-7-15(8-10-16)14(2)3/h7-10,14,17,21,26H,6,11-13H2,1-5H3,(H,25,27)/t17-,21-/m0/s1
InChIKeyHFAOYHOQFKTMMS-UWJYYQICSA-N
MW396.60 g/mol
LogP6.27
Rot. Bonds4

About (2S,7S)-7-(2-methylbutan-2-yl)-2-(4-propan-2-ylphenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one

(2S,7S)-7-(2-methylbutan-2-yl)-2-(4-propan-2-ylphenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 7281096) has the molecular formula C24H32N2OS and a molecular weight of 396.60 g/mol. Its IUPAC name is (2S,7S)-7-(2-methylbutan-2-yl)-2-(4-propan-2-ylphenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name(2S,7S)-7-(2-methylbutan-2-yl)-2-(4-propan-2-ylphenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID7281096
Molecular FormulaC24H32N2OS
Molecular Weight396.60 g/mol
Exact Mass396.22
IUPAC Name(2S,7S)-7-(2-methylbutan-2-yl)-2-(4-propan-2-ylphenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCCC(C)(C)[C@H]1CCc2c(sc3c2C(=O)N[C@H](c2ccc(C(C)C)cc2)N3)C1
InChIInChI=1S/C24H32N2OS/c1-6-24(4,5)17-11-12-18-19(13-17)28-23-20(18)22(27)25-21(26-23)16-9-7-15(8-10-16)14(2)3/h7-10,14,17,21,26H,6,11-13H2,1-5H3,(H,25,27)/t17-,21-/m0/s1
InChIKeyHFAOYHOQFKTMMS-UWJYYQICSA-N
XLogP6.27
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.60
LogP ≤ 56.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2S,7S)-7-(2-methylbutan-2-yl)-2-(4-propan-2-ylphenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one with MolForge

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Related Compounds

(2S,7S)-2-(4-fluorophenyl)-7-(2-methylbutan-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7279774
2-(4-hydroxyphenyl)-7-(2-methylbutan-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 3767201
(2S,7R)-7-(2-methylbutan-2-yl)-2-phenyl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7276173
(2R,7R)-2-(4-methoxyphenyl)-7-(2-methylbutan-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7276273
(2S,7R)-2-(3,4-dichlorophenyl)-7-(2-methylbutan-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7280851
(2R,7S)-2-(2,6-dichlorophenyl)-7-(2-methylbutan-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7276302
(2R,7R)-2-(2,6-dichlorophenyl)-7-(2-methylbutan-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7276301
(2R,7R)-2-[4-[(2-chlorophenyl)methoxy]phenyl]-7-(2-methylbutan-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 40873405
(2S,7R)-7-(2-methylbutan-2-yl)-2-(1H-pyrrol-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7280855
7-tert-butyl-2-(4-methylphenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 3248881
(2S,7R)-2-(4-bromo-3-nitrophenyl)-7-(2-methylbutan-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 40873641
(2R,7S)-2-(3,5-dibromo-4-methoxyphenyl)-7-(2-methylbutan-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 98280296

Frequently Asked Questions

What is the IUPAC name of (2S,7S)-7-(2-methylbutan-2-yl)-2-(4-propan-2-ylphenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of (2S,7S)-7-(2-methylbutan-2-yl)-2-(4-propan-2-ylphenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 7281096) is (2S,7S)-7-(2-methylbutan-2-yl)-2-(4-propan-2-ylphenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for (2S,7S)-7-(2-methylbutan-2-yl)-2-(4-propan-2-ylphenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for (2S,7S)-7-(2-methylbutan-2-yl)-2-(4-propan-2-ylphenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one is CCC(C)(C)[C@H]1CCc2c(sc3c2C(=O)N[C@H](c2ccc(C(C)C)cc2)N3)C1.
What is the InChIKey of (2S,7S)-7-(2-methylbutan-2-yl)-2-(4-propan-2-ylphenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is HFAOYHOQFKTMMS-UWJYYQICSA-N. The full InChI is InChI=1S/C24H32N2OS/c1-6-24(4,5)17-11-12-18-19(13-17)28-23-20(18)22(27)25-21(26-23)16-9-7-15(8-10-16)14(2)3/h7-10,14,17,21,26H,6,11-13H2,1-5H3,(H,25,27)/t17-,21-/m0/s1.
What are the key properties of (2S,7S)-7-(2-methylbutan-2-yl)-2-(4-propan-2-ylphenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
(2S,7S)-7-(2-methylbutan-2-yl)-2-(4-propan-2-ylphenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 396.60 g/mol, XLogP of 6.27, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,7S)-7-(2-methylbutan-2-yl)-2-(4-propan-2-ylphenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 7281096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).