5-ethylsulfanyl-12,12-dimethyl-4-phenyl-8,11-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

C19H20N2OS3 — CID 1388444

IUPAC5-ethylsulfanyl-12,12-dimethyl-4-phenyl-8,11-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
SMILESCCSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CC(C)(C)SC3
InChIInChI=1S/C19H20N2OS3/c1-4-23-18-20-16-15(13-10-19(2,3)24-11-14(13)25-16)17(22)21(18)12-8-6-5-7-9-12/h5-9H,4,10-11H2,1-3H3
InChIKeyPSXMHVMPISZZMU-UHFFFAOYSA-N
MW388.58 g/mol
LogP5.13
Rot. Bonds3

About 5-ethylsulfanyl-12,12-dimethyl-4-phenyl-8,11-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

5-ethylsulfanyl-12,12-dimethyl-4-phenyl-8,11-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one (PubChem CID 1388444) has the molecular formula C19H20N2OS3 and a molecular weight of 388.58 g/mol. Its IUPAC name is 5-ethylsulfanyl-12,12-dimethyl-4-phenyl-8,11-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one.

Molecular Properties

Compound Name5-ethylsulfanyl-12,12-dimethyl-4-phenyl-8,11-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
PubChem CID1388444
Molecular FormulaC19H20N2OS3
Molecular Weight388.58 g/mol
Exact Mass388.07
IUPAC Name5-ethylsulfanyl-12,12-dimethyl-4-phenyl-8,11-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
SMILESCCSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CC(C)(C)SC3
InChIInChI=1S/C19H20N2OS3/c1-4-23-18-20-16-15(13-10-19(2,3)24-11-14(13)25-16)17(22)21(18)12-8-6-5-7-9-12/h5-9H,4,10-11H2,1-3H3
InChIKeyPSXMHVMPISZZMU-UHFFFAOYSA-N
XLogP5.13
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.58
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5-ethylsulfanyl-12,12-dimethyl-4-phenyl-8,11-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one with MolForge

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Launch Full Analysis

Related Compounds

5-butylsulfanyl-12,12-dimethyl-4-phenyl-8,11-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 3792197
N,N-dibutyl-2-[[12,12-dimethyl-4-(4-methylphenyl)-3-oxo-8,11-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]acetamide
CID 22331768
12-ethyl-12-methyl-4-phenyl-5-(2-phenylethylsulfanyl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 2910265
2-[(12,12-dimethyl-3-oxo-4-phenyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]acetonitrile
CID 3255801
2-ethylsulfanyl-5-methyl-3-phenyl-6-propylthieno[2,3-d]pyrimidin-4-one
CID 126125058
2-dodecylsulfanyl-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 47002356
11-methyl-4-phenyl-5-propylsulfanyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 18849328
10-(2-methylprop-2-enylsulfanyl)-11-phenyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 1212081
2-[2-(dimethylamino)ethylsulfanyl]-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 134066070
2-(2-methoxyethylsulfanyl)-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 27918983
sodium 12,12-dimethyl-8-oxo-7-phenyl-13,16-dithia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraene-3-thiolate
CID 44661653
2-(2,3-dihydroxypropylsulfanyl)-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 134066363

Frequently Asked Questions

What is the IUPAC name of 5-ethylsulfanyl-12,12-dimethyl-4-phenyl-8,11-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
The IUPAC name of 5-ethylsulfanyl-12,12-dimethyl-4-phenyl-8,11-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one (CID 1388444) is 5-ethylsulfanyl-12,12-dimethyl-4-phenyl-8,11-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one.
What is the SMILES notation for 5-ethylsulfanyl-12,12-dimethyl-4-phenyl-8,11-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
The canonical SMILES for 5-ethylsulfanyl-12,12-dimethyl-4-phenyl-8,11-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one is CCSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CC(C)(C)SC3.
What is the InChIKey of 5-ethylsulfanyl-12,12-dimethyl-4-phenyl-8,11-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
The InChIKey is PSXMHVMPISZZMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2OS3/c1-4-23-18-20-16-15(13-10-19(2,3)24-11-14(13)25-16)17(22)21(18)12-8-6-5-7-9-12/h5-9H,4,10-11H2,1-3H3.
What are the key properties of 5-ethylsulfanyl-12,12-dimethyl-4-phenyl-8,11-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
5-ethylsulfanyl-12,12-dimethyl-4-phenyl-8,11-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one has a molecular weight of 388.58 g/mol, XLogP of 5.13, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethylsulfanyl-12,12-dimethyl-4-phenyl-8,11-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one is sourced from PubChem (CID 1388444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).