13-benzyl-11-thia-9,13-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7,14-pentaene-15-carbonitrile

C21H17N3S — CID 102440319

IUPAC13-benzyl-11-thia-9,13-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7,14-pentaene-15-carbonitrile
SMILESN#CC1=CN(Cc2ccccc2)C2CC1c1c([nH]c3ccccc13)S2
InChIInChI=1S/C21H17N3S/c22-11-15-13-24(12-14-6-2-1-3-7-14)19-10-17(15)20-16-8-4-5-9-18(16)23-21(20)25-19/h1-9,13,17,19,23H,10,12H2
InChIKeyHBJZIUNJEQPLEL-UHFFFAOYSA-N
MW343.45 g/mol
LogP5.00
Rot. Bonds2

About 13-benzyl-11-thia-9,13-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7,14-pentaene-15-carbonitrile

13-benzyl-11-thia-9,13-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7,14-pentaene-15-carbonitrile (PubChem CID 102440319) has the molecular formula C21H17N3S and a molecular weight of 343.45 g/mol. Its IUPAC name is 13-benzyl-11-thia-9,13-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7,14-pentaene-15-carbonitrile.

Molecular Properties

Compound Name13-benzyl-11-thia-9,13-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7,14-pentaene-15-carbonitrile
PubChem CID102440319
Molecular FormulaC21H17N3S
Molecular Weight343.45 g/mol
Exact Mass343.11
IUPAC Name13-benzyl-11-thia-9,13-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7,14-pentaene-15-carbonitrile
SMILESN#CC1=CN(Cc2ccccc2)C2CC1c1c([nH]c3ccccc13)S2
InChIInChI=1S/C21H17N3S/c22-11-15-13-24(12-14-6-2-1-3-7-14)19-10-17(15)20-16-8-4-5-9-18(16)23-21(20)25-19/h1-9,13,17,19,23H,10,12H2
InChIKeyHBJZIUNJEQPLEL-UHFFFAOYSA-N
XLogP5.00
TPSA42.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 13-benzyl-11-thia-9,13-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7,14-pentaene-15-carbonitrile with MolForge

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Related Compounds

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CID 102427670
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1-benzyl-4-phenyl-4H-pyridine-3,5-dicarbonitrile
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(3S)-2-benzyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid
CID 57400765
(4S)-4-anilino-1-benzyl-4,5-dihydroazepine-3-carbonitrile
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2-benzyl-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one
CID 15321506
(2R)-4-benzylthiomorpholine-2-carbonitrile
CID 124634714
2-benzyl-1-(2-phenylethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 102237020
2-benzyl-3-phenyl-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one
CID 101226923
(1'R,12'S)-15'-benzyl-16'-ethylspiro[1,3-dithiane-2,11'-9,15-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraene]
CID 15286848
3-benzyl-2-chloro-1H-indole
CID 12605517
6,12-bis(9-benzylcarbazol-3-yl)-5,6,11,12-tetrahydroindolo[3,2-b]carbazole
CID 174179241

Frequently Asked Questions

What is the IUPAC name of 13-benzyl-11-thia-9,13-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7,14-pentaene-15-carbonitrile?
The IUPAC name of 13-benzyl-11-thia-9,13-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7,14-pentaene-15-carbonitrile (CID 102440319) is 13-benzyl-11-thia-9,13-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7,14-pentaene-15-carbonitrile.
What is the SMILES notation for 13-benzyl-11-thia-9,13-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7,14-pentaene-15-carbonitrile?
The canonical SMILES for 13-benzyl-11-thia-9,13-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7,14-pentaene-15-carbonitrile is N#CC1=CN(Cc2ccccc2)C2CC1c1c([nH]c3ccccc13)S2.
What is the InChIKey of 13-benzyl-11-thia-9,13-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7,14-pentaene-15-carbonitrile?
The InChIKey is HBJZIUNJEQPLEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3S/c22-11-15-13-24(12-14-6-2-1-3-7-14)19-10-17(15)20-16-8-4-5-9-18(16)23-21(20)25-19/h1-9,13,17,19,23H,10,12H2.
What are the key properties of 13-benzyl-11-thia-9,13-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7,14-pentaene-15-carbonitrile?
13-benzyl-11-thia-9,13-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7,14-pentaene-15-carbonitrile has a molecular weight of 343.45 g/mol, XLogP of 5.00, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 13-benzyl-11-thia-9,13-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7,14-pentaene-15-carbonitrile is sourced from PubChem (CID 102440319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).