(12S)-5-(2,2-diethoxyethylsulfanyl)-12-ethyl-12-methyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine

C18H27N3O3S2 — CID 7621301

IUPAC(12S)-5-(2,2-diethoxyethylsulfanyl)-12-ethyl-12-methyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine
SMILESCCOC(CSc1nc(N)c2c3c(sc2n1)CO[C@@](C)(CC)C3)OCC
InChIInChI=1S/C18H27N3O3S2/c1-5-18(4)8-11-12(9-24-18)26-16-14(11)15(19)20-17(21-16)25-10-13(22-6-2)23-7-3/h13H,5-10H2,1-4H3,(H2,19,20,21)/t18-/m0/s1
InChIKeyUDTGAOGQBOMWEE-SFHVURJKSA-N
MW397.57 g/mol
LogP4.01
Rot. Bonds8

About (12S)-5-(2,2-diethoxyethylsulfanyl)-12-ethyl-12-methyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine

(12S)-5-(2,2-diethoxyethylsulfanyl)-12-ethyl-12-methyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine (PubChem CID 7621301) has the molecular formula C18H27N3O3S2 and a molecular weight of 397.57 g/mol. Its IUPAC name is (12S)-5-(2,2-diethoxyethylsulfanyl)-12-ethyl-12-methyl-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(12S)-5-(2,2-diethoxyethylsulfanyl)-12-ethyl-12-methyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine
PubChem CID7621301
Molecular FormulaC18H27N3O3S2
Molecular Weight397.57 g/mol
Exact Mass397.15
IUPAC Name(12S)-5-(2,2-diethoxyethylsulfanyl)-12-ethyl-12-methyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine
SMILESCCOC(CSc1nc(N)c2c3c(sc2n1)CO[C@@](C)(CC)C3)OCC
InChIInChI=1S/C18H27N3O3S2/c1-5-18(4)8-11-12(9-24-18)26-16-14(11)15(19)20-17(21-16)25-10-13(22-6-2)23-7-3/h13H,5-10H2,1-4H3,(H2,19,20,21)/t18-/m0/s1
InChIKeyUDTGAOGQBOMWEE-SFHVURJKSA-N
XLogP4.01
TPSA79.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.57
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (12S)-5-(2,2-diethoxyethylsulfanyl)-12-ethyl-12-methyl-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 (12S)-5-(2,2-diethoxyethylsulfanyl)-12-ethyl-12-methyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine (CID 7621301) is (12S)-5-(2,2-diethoxyethylsulfanyl)-12-ethyl-12-methyl-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 (12S)-5-(2,2-diethoxyethylsulfanyl)-12-ethyl-12-methyl-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 (12S)-5-(2,2-diethoxyethylsulfanyl)-12-ethyl-12-methyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine is CCOC(CSc1nc(N)c2c3c(sc2n1)CO[C@@](C)(CC)C3)OCC.
What is the InChIKey of (12S)-5-(2,2-diethoxyethylsulfanyl)-12-ethyl-12-methyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine?
The InChIKey is UDTGAOGQBOMWEE-SFHVURJKSA-N. The full InChI is InChI=1S/C18H27N3O3S2/c1-5-18(4)8-11-12(9-24-18)26-16-14(11)15(19)20-17(21-16)25-10-13(22-6-2)23-7-3/h13H,5-10H2,1-4H3,(H2,19,20,21)/t18-/m0/s1.
What are the key properties of (12S)-5-(2,2-diethoxyethylsulfanyl)-12-ethyl-12-methyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine?
(12S)-5-(2,2-diethoxyethylsulfanyl)-12-ethyl-12-methyl-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 397.57 g/mol, XLogP of 4.01, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (12S)-5-(2,2-diethoxyethylsulfanyl)-12-ethyl-12-methyl-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 7621301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).