(12R)-5-ethylsulfanyl-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine

C14H19N3OS2 — CID 949306

IUPAC(12R)-5-ethylsulfanyl-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine
SMILESCCSc1nc(N)c2c3c(sc2n1)CO[C@@H](C(C)C)C3
InChIInChI=1S/C14H19N3OS2/c1-4-19-14-16-12(15)11-8-5-9(7(2)3)18-6-10(8)20-13(11)17-14/h7,9H,4-6H2,1-3H3,(H2,15,16,17)/t9-/m1/s1
InChIKeyFRZDUHAOJDQXLK-SECBINFHSA-N
MW309.46 g/mol
LogP3.48
Rot. Bonds3

About (12R)-5-ethylsulfanyl-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine

(12R)-5-ethylsulfanyl-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine (PubChem CID 949306) has the molecular formula C14H19N3OS2 and a molecular weight of 309.46 g/mol. Its IUPAC name is (12R)-5-ethylsulfanyl-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine.

Molecular Properties

Compound Name(12R)-5-ethylsulfanyl-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine
PubChem CID949306
Molecular FormulaC14H19N3OS2
Molecular Weight309.46 g/mol
Exact Mass309.10
IUPAC Name(12R)-5-ethylsulfanyl-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine
SMILESCCSc1nc(N)c2c3c(sc2n1)CO[C@@H](C(C)C)C3
InChIInChI=1S/C14H19N3OS2/c1-4-19-14-16-12(15)11-8-5-9(7(2)3)18-6-10(8)20-13(11)17-14/h7,9H,4-6H2,1-3H3,(H2,15,16,17)/t9-/m1/s1
InChIKeyFRZDUHAOJDQXLK-SECBINFHSA-N
XLogP3.48
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.46
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (12R)-5-ethylsulfanyl-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine with MolForge

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Launch Full Analysis

Related Compounds

2-[[(12S)-3-amino-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl]sulfanyl]-N,N-diethylacetamide
CID 1405157
2-[[(12R)-3-amino-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl]sulfanyl]-N-benzhydrylacetamide
CID 1305765
(6S)-2-ethylsulfanyl-6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 7338372
(12S)-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine
CID 951296
(12R)-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine
CID 951295
3-chloro-5-methylsulfanyl-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene
CID 4673441
(6S)-2-benzylsulfanyl-6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 911977
7-methyl-2-(3-methylbutylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 2909486
(14R)-5-(3-methylbutylsulfanyl)-7-methylsulfanyl-14-propan-2-yl-13-oxa-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
CID 1384451
2-[(4-cyclohexyl-3-oxo-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]acetamide
CID 3838194
(2R)-1-[[(7R)-4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propan-2-ol
CID 709947
[(12S)-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]hydrazine
CID 931171

Frequently Asked Questions

What is the IUPAC name of (12R)-5-ethylsulfanyl-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine?
The IUPAC name of (12R)-5-ethylsulfanyl-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine (CID 949306) is (12R)-5-ethylsulfanyl-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine.
What is the SMILES notation for (12R)-5-ethylsulfanyl-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine?
The canonical SMILES for (12R)-5-ethylsulfanyl-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine is CCSc1nc(N)c2c3c(sc2n1)CO[C@@H](C(C)C)C3.
What is the InChIKey of (12R)-5-ethylsulfanyl-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine?
The InChIKey is FRZDUHAOJDQXLK-SECBINFHSA-N. The full InChI is InChI=1S/C14H19N3OS2/c1-4-19-14-16-12(15)11-8-5-9(7(2)3)18-6-10(8)20-13(11)17-14/h7,9H,4-6H2,1-3H3,(H2,15,16,17)/t9-/m1/s1.
What are the key properties of (12R)-5-ethylsulfanyl-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine?
(12R)-5-ethylsulfanyl-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine has a molecular weight of 309.46 g/mol, XLogP of 3.48, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (12R)-5-ethylsulfanyl-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine is sourced from PubChem (CID 949306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).