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

C15H20N2OS2 — CID 711317

IUPAC(7S)-7-tert-butyl-2-methylsulfanyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCSc1nc2sc3c(c2c(=O)[nH]1)CC[C@H](C(C)(C)C)C3
InChIInChI=1S/C15H20N2OS2/c1-15(2,3)8-5-6-9-10(7-8)20-13-11(9)12(18)16-14(17-13)19-4/h8H,5-7H2,1-4H3,(H,16,17,18)/t8-/m0/s1
InChIKeyPJLNKCNSUWGDRY-QMMMGPOBSA-N
MW308.47 g/mol
LogP3.86
Rot. Bonds1

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

(7S)-7-tert-butyl-2-methylsulfanyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 711317) has the molecular formula C15H20N2OS2 and a molecular weight of 308.47 g/mol. Its IUPAC name is (7S)-7-tert-butyl-2-methylsulfanyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name(7S)-7-tert-butyl-2-methylsulfanyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID711317
Molecular FormulaC15H20N2OS2
Molecular Weight308.47 g/mol
Exact Mass308.10
IUPAC Name(7S)-7-tert-butyl-2-methylsulfanyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCSc1nc2sc3c(c2c(=O)[nH]1)CC[C@H](C(C)(C)C)C3
InChIInChI=1S/C15H20N2OS2/c1-15(2,3)8-5-6-9-10(7-8)20-13-11(9)12(18)16-14(17-13)19-4/h8H,5-7H2,1-4H3,(H,16,17,18)/t8-/m0/s1
InChIKeyPJLNKCNSUWGDRY-QMMMGPOBSA-N
XLogP3.86
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.47
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

7-tert-butyl-2-(4-tert-butylphenyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 53268679
7-tert-butyl-2-(3,4-dimethoxyphenyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2916693
(7S)-7-tert-butyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 712504
2-[[(7R)-7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide
CID 1460230
(7S)-7-tert-butyl-2-(3-ethoxy-4-hydroxyphenyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 136821330
(7R)-7-tert-butyl-2-[[4-(cyclopropanecarbonyl)piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 1456488
N-(2-acetamidoethyl)-3-(7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide
CID 20930521
7-tert-butyl-2-methylsulfanyl-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 3722631
(7R)-7-tert-butyl-2-methylsulfanyl-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 899410
7-tert-butyl-2-[[2-(4-hydroxyphenyl)ethylamino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 3228501
7-tert-butyl-2-[3-(3,5-dimethylpiperidin-1-yl)-3-oxopropyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 50763565
7-tert-butyl-2-[3-methoxy-4-(3-methylbutoxy)phenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 53268971

Frequently Asked Questions

What is the IUPAC name of (7S)-7-tert-butyl-2-methylsulfanyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of (7S)-7-tert-butyl-2-methylsulfanyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 711317) is (7S)-7-tert-butyl-2-methylsulfanyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for (7S)-7-tert-butyl-2-methylsulfanyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for (7S)-7-tert-butyl-2-methylsulfanyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is CSc1nc2sc3c(c2c(=O)[nH]1)CC[C@H](C(C)(C)C)C3.
What is the InChIKey of (7S)-7-tert-butyl-2-methylsulfanyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is PJLNKCNSUWGDRY-QMMMGPOBSA-N. The full InChI is InChI=1S/C15H20N2OS2/c1-15(2,3)8-5-6-9-10(7-8)20-13-11(9)12(18)16-14(17-13)19-4/h8H,5-7H2,1-4H3,(H,16,17,18)/t8-/m0/s1.
What are the key properties of (7S)-7-tert-butyl-2-methylsulfanyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
(7S)-7-tert-butyl-2-methylsulfanyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 308.47 g/mol, XLogP of 3.86, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-tert-butyl-2-methylsulfanyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 711317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).