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

C21H24N2OS2 — CID 1393307

IUPAC(7S)-7-tert-butyl-3-(2-methylphenyl)-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCc1ccccc1-n1c(=S)[nH]c2sc3c(c2c1=O)CC[C@H](C(C)(C)C)C3
InChIInChI=1S/C21H24N2OS2/c1-12-7-5-6-8-15(12)23-19(24)17-14-10-9-13(21(2,3)4)11-16(14)26-18(17)22-20(23)25/h5-8,13H,9-11H2,1-4H3,(H,22,25)/t13-/m0/s1
InChIKeyJCFXJSHHLBFXAF-ZDUSSCGKSA-N
MW384.57 g/mol
LogP5.57
Rot. Bonds1

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

(7S)-7-tert-butyl-3-(2-methylphenyl)-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 1393307) has the molecular formula C21H24N2OS2 and a molecular weight of 384.57 g/mol. Its IUPAC name is (7S)-7-tert-butyl-3-(2-methylphenyl)-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name(7S)-7-tert-butyl-3-(2-methylphenyl)-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID1393307
Molecular FormulaC21H24N2OS2
Molecular Weight384.57 g/mol
Exact Mass384.13
IUPAC Name(7S)-7-tert-butyl-3-(2-methylphenyl)-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCc1ccccc1-n1c(=S)[nH]c2sc3c(c2c1=O)CC[C@H](C(C)(C)C)C3
InChIInChI=1S/C21H24N2OS2/c1-12-7-5-6-8-15(12)23-19(24)17-14-10-9-13(21(2,3)4)11-16(14)26-18(17)22-20(23)25/h5-8,13H,9-11H2,1-4H3,(H,22,25)/t13-/m0/s1
InChIKeyJCFXJSHHLBFXAF-ZDUSSCGKSA-N
XLogP5.57
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.57
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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

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Related Compounds

(7R)-3-(2-methoxyphenyl)-7-(2-methylbutan-2-yl)-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2433208
11-methyl-4-(2-methylphenyl)-5-sulfanylidene-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
CID 7389792
7-tert-butyl-2-hydrazinyl-3-(2-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 142735853
(7R)-7-tert-butyl-3-propyl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2097909
7-tert-butyl-3-(2-methylphenyl)-2-(2-phenylethylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 3824314
5,6-dimethyl-3-(2-methylphenyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
CID 2412409
3-(2,5-dimethylphenyl)-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2346388
3-(2,4-dimethylphenyl)-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2380447
(7R)-3-(4-hydroxyphenyl)-7-methyl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 27518672
11-phenyl-10-sulfanylidene-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-12-one
CID 743434
(13R)-13-tert-butyl-7-(4-methylphenyl)-3-sulfanylidene-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),5,10(15)-trien-8-one
CID 1387105
SODIUM 4-OXO-3-PH-3,4,5,6,78-HEXAHYDRO(1)BENZOTHIENO(2,3-D)PYRIMIDINE-2-THIOLATE
CID 126958698

Frequently Asked Questions

What is the IUPAC name of (7S)-7-tert-butyl-3-(2-methylphenyl)-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of (7S)-7-tert-butyl-3-(2-methylphenyl)-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 1393307) is (7S)-7-tert-butyl-3-(2-methylphenyl)-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for (7S)-7-tert-butyl-3-(2-methylphenyl)-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for (7S)-7-tert-butyl-3-(2-methylphenyl)-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one is Cc1ccccc1-n1c(=S)[nH]c2sc3c(c2c1=O)CC[C@H](C(C)(C)C)C3.
What is the InChIKey of (7S)-7-tert-butyl-3-(2-methylphenyl)-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is JCFXJSHHLBFXAF-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H24N2OS2/c1-12-7-5-6-8-15(12)23-19(24)17-14-10-9-13(21(2,3)4)11-16(14)26-18(17)22-20(23)25/h5-8,13H,9-11H2,1-4H3,(H,22,25)/t13-/m0/s1.
What are the key properties of (7S)-7-tert-butyl-3-(2-methylphenyl)-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
(7S)-7-tert-butyl-3-(2-methylphenyl)-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 384.57 g/mol, XLogP of 5.57, 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-3-(2-methylphenyl)-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 1393307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).