13-(dimethylamino)-5-ethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one;1-ethylazepane

C21H31N5OS — CID 143160397

IUPAC13-(dimethylamino)-5-ethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one;1-ethylazepane
SMILESCCN1CCCCCC1.CCn1cnc2c(sc3nccc(N(C)C)c32)c1=O
InChIInChI=1S/C13H14N4OS.C8H17N/c1-4-17-7-15-10-9-8(16(2)3)5-6-14-12(9)19-11(10)13(17)18;1-2-9-7-5-3-4-6-8-9/h5-7H,4H2,1-3H3;2-8H2,1H3
InChIKeyZZINNVFMCNDZKO-UHFFFAOYSA-N
MW401.58 g/mol
LogP3.97
Rot. Bonds3

About 13-(dimethylamino)-5-ethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one;1-ethylazepane

13-(dimethylamino)-5-ethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one;1-ethylazepane (PubChem CID 143160397) has the molecular formula C21H31N5OS and a molecular weight of 401.58 g/mol. Its IUPAC name is 13-(dimethylamino)-5-ethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one;1-ethylazepane.

Molecular Properties

Compound Name13-(dimethylamino)-5-ethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one;1-ethylazepane
PubChem CID143160397
Molecular FormulaC21H31N5OS
Molecular Weight401.58 g/mol
Exact Mass401.22
IUPAC Name13-(dimethylamino)-5-ethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one;1-ethylazepane
SMILESCCN1CCCCCC1.CCn1cnc2c(sc3nccc(N(C)C)c32)c1=O
InChIInChI=1S/C13H14N4OS.C8H17N/c1-4-17-7-15-10-9-8(16(2)3)5-6-14-12(9)19-11(10)13(17)18;1-2-9-7-5-3-4-6-8-9/h5-7H,4H2,1-3H3;2-8H2,1H3
InChIKeyZZINNVFMCNDZKO-UHFFFAOYSA-N
XLogP3.97
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.58
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 13-(dimethylamino)-5-ethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one;1-ethylazepane with MolForge

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Related Compounds

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9-dimethylamino-3-(p-bromophenyl)-3H-5-thia-1,3,6-triazafluoren-4-one
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13-(4-Methylphenyl)-10-thia-3,8,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,4,6,8,11(16),14-hexaen-12-one
CID 16659645
5-(4-Bromophenyl)-13-(prop-2-ynylamino)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
CID 23634249
5-(4-Bromophenyl)-13-(prop-2-enylamino)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
CID 54580485
5-(4-Methylphenyl)-13-(2-methylprop-2-enylamino)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
CID 54585405
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Frequently Asked Questions

What is the IUPAC name of 13-(dimethylamino)-5-ethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one;1-ethylazepane?
The IUPAC name of 13-(dimethylamino)-5-ethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one;1-ethylazepane (CID 143160397) is 13-(dimethylamino)-5-ethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one;1-ethylazepane.
What is the SMILES notation for 13-(dimethylamino)-5-ethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one;1-ethylazepane?
The canonical SMILES for 13-(dimethylamino)-5-ethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one;1-ethylazepane is CCN1CCCCCC1.CCn1cnc2c(sc3nccc(N(C)C)c32)c1=O.
What is the InChIKey of 13-(dimethylamino)-5-ethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one;1-ethylazepane?
The InChIKey is ZZINNVFMCNDZKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4OS.C8H17N/c1-4-17-7-15-10-9-8(16(2)3)5-6-14-12(9)19-11(10)13(17)18;1-2-9-7-5-3-4-6-8-9/h5-7H,4H2,1-3H3;2-8H2,1H3.
What are the key properties of 13-(dimethylamino)-5-ethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one;1-ethylazepane?
13-(dimethylamino)-5-ethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one;1-ethylazepane has a molecular weight of 401.58 g/mol, XLogP of 3.97, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(dimethylamino)-5-ethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one;1-ethylazepane is sourced from PubChem (CID 143160397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).