(6R)-6-tert-butyl-3-thia-1,12-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-2(10),4(9),12,14,16,18-hexaene-11,20-dione

C21H20N2O2S — CID 51851817

IUPAC(6R)-6-tert-butyl-3-thia-1,12-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-2(10),4(9),12,14,16,18-hexaene-11,20-dione
SMILESCC(C)(C)[C@@H]1CCc2c(sc3c2c(=O)nc2n3C(=O)c3ccccc3-2)C1
InChIInChI=1S/C21H20N2O2S/c1-21(2,3)11-8-9-14-15(10-11)26-20-16(14)18(24)22-17-12-6-4-5-7-13(12)19(25)23(17)20/h4-7,11H,8-10H2,1-3H3/t11-/m1/s1
InChIKeyDVOVHNDMMSNYFK-LLVKDONJSA-N
MW364.47 g/mol
LogP4.28
Rot. Bonds

About (6R)-6-tert-butyl-3-thia-1,12-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-2(10),4(9),12,14,16,18-hexaene-11,20-dione

(6R)-6-tert-butyl-3-thia-1,12-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-2(10),4(9),12,14,16,18-hexaene-11,20-dione (PubChem CID 51851817) has the molecular formula C21H20N2O2S and a molecular weight of 364.47 g/mol. Its IUPAC name is (6R)-6-tert-butyl-3-thia-1,12-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-2(10),4(9),12,14,16,18-hexaene-11,20-dione.

Molecular Properties

Compound Name(6R)-6-tert-butyl-3-thia-1,12-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-2(10),4(9),12,14,16,18-hexaene-11,20-dione
PubChem CID51851817
Molecular FormulaC21H20N2O2S
Molecular Weight364.47 g/mol
Exact Mass364.12
IUPAC Name(6R)-6-tert-butyl-3-thia-1,12-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-2(10),4(9),12,14,16,18-hexaene-11,20-dione
SMILESCC(C)(C)[C@@H]1CCc2c(sc3c2c(=O)nc2n3C(=O)c3ccccc3-2)C1
InChIInChI=1S/C21H20N2O2S/c1-21(2,3)11-8-9-14-15(10-11)26-20-16(14)18(24)22-17-12-6-4-5-7-13(12)19(25)23(17)20/h4-7,11H,8-10H2,1-3H3/t11-/m1/s1
InChIKeyDVOVHNDMMSNYFK-LLVKDONJSA-N
XLogP4.28
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.47
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (6R)-6-tert-butyl-3-thia-1,12-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-2(10),4(9),12,14,16,18-hexaene-11,20-dione with MolForge

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Related Compounds

13-tert-butyl-7-phenyl-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one
CID 3140722
(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
7-tert-butyl-2-hydrazinyl-3-(2-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 142735853
(7S)-7-tert-butyl-2-(2-chlorophenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d][1,3]oxazin-4-one
CID 2291219
7-tert-butyl-2-(2-chlorophenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d][1,3]oxazin-4-one
CID 2916863
2-benzylsulfanyl-7-tert-butyl-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 3132876
(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
ethyl 2-[(7-tert-butyl-4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetate
CID 3132878
(7R)-3-benzyl-7-tert-butyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one
CID 1426382
13-tert-butyl-7-phenyl-3-prop-2-enylsulfanyl-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one
CID 2947445
7-tert-butyl-3-(2-methylphenyl)-2-(2-phenylethylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 3824314
7-tert-butyl-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-one
CID 155524196

Frequently Asked Questions

What is the IUPAC name of (6R)-6-tert-butyl-3-thia-1,12-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-2(10),4(9),12,14,16,18-hexaene-11,20-dione?
The IUPAC name of (6R)-6-tert-butyl-3-thia-1,12-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-2(10),4(9),12,14,16,18-hexaene-11,20-dione (CID 51851817) is (6R)-6-tert-butyl-3-thia-1,12-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-2(10),4(9),12,14,16,18-hexaene-11,20-dione.
What is the SMILES notation for (6R)-6-tert-butyl-3-thia-1,12-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-2(10),4(9),12,14,16,18-hexaene-11,20-dione?
The canonical SMILES for (6R)-6-tert-butyl-3-thia-1,12-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-2(10),4(9),12,14,16,18-hexaene-11,20-dione is CC(C)(C)[C@@H]1CCc2c(sc3c2c(=O)nc2n3C(=O)c3ccccc3-2)C1.
What is the InChIKey of (6R)-6-tert-butyl-3-thia-1,12-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-2(10),4(9),12,14,16,18-hexaene-11,20-dione?
The InChIKey is DVOVHNDMMSNYFK-LLVKDONJSA-N. The full InChI is InChI=1S/C21H20N2O2S/c1-21(2,3)11-8-9-14-15(10-11)26-20-16(14)18(24)22-17-12-6-4-5-7-13(12)19(25)23(17)20/h4-7,11H,8-10H2,1-3H3/t11-/m1/s1.
What are the key properties of (6R)-6-tert-butyl-3-thia-1,12-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-2(10),4(9),12,14,16,18-hexaene-11,20-dione?
(6R)-6-tert-butyl-3-thia-1,12-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-2(10),4(9),12,14,16,18-hexaene-11,20-dione has a molecular weight of 364.47 g/mol, XLogP of 4.28, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-tert-butyl-3-thia-1,12-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-2(10),4(9),12,14,16,18-hexaene-11,20-dione is sourced from PubChem (CID 51851817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).