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

C21H23N3OS2 — CID 6159383

IUPAC12-ethyl-12-methyl-5-[(E)-3-phenylprop-2-enyl]sulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine
SMILESCCC1(C)Cc2c(sc3nc(SC/C=C/c4ccccc4)nc(N)c23)CO1
InChIInChI=1S/C21H23N3OS2/c1-3-21(2)12-15-16(13-25-21)27-19-17(15)18(22)23-20(24-19)26-11-7-10-14-8-5-4-6-9-14/h4-10H,3,11-13H2,1-2H3,(H2,22,23,24)/b10-7+
InChIKeyZAFBLPRTYTYXGS-JXMROGBWSA-N
MW397.57 g/mol
LogP5.32
Rot. Bonds5

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

12-ethyl-12-methyl-5-[(E)-3-phenylprop-2-enyl]sulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine (PubChem CID 6159383) has the molecular formula C21H23N3OS2 and a molecular weight of 397.57 g/mol. Its IUPAC name is 12-ethyl-12-methyl-5-[(E)-3-phenylprop-2-enyl]sulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine.

Molecular Properties

Compound Name12-ethyl-12-methyl-5-[(E)-3-phenylprop-2-enyl]sulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine
PubChem CID6159383
Molecular FormulaC21H23N3OS2
Molecular Weight397.57 g/mol
Exact Mass397.13
IUPAC Name12-ethyl-12-methyl-5-[(E)-3-phenylprop-2-enyl]sulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine
SMILESCCC1(C)Cc2c(sc3nc(SC/C=C/c4ccccc4)nc(N)c23)CO1
InChIInChI=1S/C21H23N3OS2/c1-3-21(2)12-15-16(13-25-21)27-19-17(15)18(22)23-20(24-19)26-11-7-10-14-8-5-4-6-9-14/h4-10H,3,11-13H2,1-2H3,(H2,22,23,24)/b10-7+
InChIKeyZAFBLPRTYTYXGS-JXMROGBWSA-N
XLogP5.32
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.57
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 12-ethyl-12-methyl-5-[(E)-3-phenylprop-2-enyl]sulfanyl-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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Frequently Asked Questions

What is the IUPAC name of 12-ethyl-12-methyl-5-[(E)-3-phenylprop-2-enyl]sulfanyl-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 12-ethyl-12-methyl-5-[(E)-3-phenylprop-2-enyl]sulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine (CID 6159383) is 12-ethyl-12-methyl-5-[(E)-3-phenylprop-2-enyl]sulfanyl-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 12-ethyl-12-methyl-5-[(E)-3-phenylprop-2-enyl]sulfanyl-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 12-ethyl-12-methyl-5-[(E)-3-phenylprop-2-enyl]sulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine is CCC1(C)Cc2c(sc3nc(SC/C=C/c4ccccc4)nc(N)c23)CO1.
What is the InChIKey of 12-ethyl-12-methyl-5-[(E)-3-phenylprop-2-enyl]sulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine?
The InChIKey is ZAFBLPRTYTYXGS-JXMROGBWSA-N. The full InChI is InChI=1S/C21H23N3OS2/c1-3-21(2)12-15-16(13-25-21)27-19-17(15)18(22)23-20(24-19)26-11-7-10-14-8-5-4-6-9-14/h4-10H,3,11-13H2,1-2H3,(H2,22,23,24)/b10-7+.
What are the key properties of 12-ethyl-12-methyl-5-[(E)-3-phenylprop-2-enyl]sulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine?
12-ethyl-12-methyl-5-[(E)-3-phenylprop-2-enyl]sulfanyl-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 5.32, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12-ethyl-12-methyl-5-[(E)-3-phenylprop-2-enyl]sulfanyl-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 6159383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).