13-benzyl-4-(furan-2-yl)-10-thia-3,5,6,8-tetraza-13-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene

C21H18N5OS+ — CID 7644105

IUPAC13-benzyl-4-(furan-2-yl)-10-thia-3,5,6,8-tetraza-13-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
SMILESc1ccc(C[NH+]2CCc3c(sc4ncn5nc(-c6ccco6)nc5c34)C2)cc1
InChIInChI=1S/C21H17N5OS/c1-2-5-14(6-3-1)11-25-9-8-15-17(12-25)28-21-18(15)20-23-19(16-7-4-10-27-16)24-26(20)13-22-21/h1-7,10,13H,8-9,11-12H2/p+1
InChIKeyBPWYIGTWZUHPSP-UHFFFAOYSA-O
MW388.48 g/mol
LogP2.74
Rot. Bonds3

About 13-benzyl-4-(furan-2-yl)-10-thia-3,5,6,8-tetraza-13-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene

13-benzyl-4-(furan-2-yl)-10-thia-3,5,6,8-tetraza-13-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene (PubChem CID 7644105) has the molecular formula C21H18N5OS+ and a molecular weight of 388.48 g/mol. Its IUPAC name is 13-benzyl-4-(furan-2-yl)-10-thia-3,5,6,8-tetraza-13-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene.

Molecular Properties

Compound Name13-benzyl-4-(furan-2-yl)-10-thia-3,5,6,8-tetraza-13-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
PubChem CID7644105
Molecular FormulaC21H18N5OS+
Molecular Weight388.48 g/mol
Exact Mass388.12
IUPAC Name13-benzyl-4-(furan-2-yl)-10-thia-3,5,6,8-tetraza-13-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
SMILESc1ccc(C[NH+]2CCc3c(sc4ncn5nc(-c6ccco6)nc5c34)C2)cc1
InChIInChI=1S/C21H17N5OS/c1-2-5-14(6-3-1)11-25-9-8-15-17(12-25)28-21-18(15)20-23-19(16-7-4-10-27-16)24-26(20)13-22-21/h1-7,10,13H,8-9,11-12H2/p+1
InChIKeyBPWYIGTWZUHPSP-UHFFFAOYSA-O
XLogP2.74
TPSA60.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.48
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 13-benzyl-4-(furan-2-yl)-10-thia-3,5,6,8-tetraza-13-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene with MolForge

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Related Compounds

3-(13-benzyl-10-thia-3,5,6,8-tetraza-13-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-4-yl)phenol
CID 7644429
4-(furan-2-yl)-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
CID 773036
4-(furan-2-yl)-13-methyl-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
CID 4894076
4-(furan-2-yl)-13-propan-2-yl-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
CID 4894050
(15S)-4-(furan-2-yl)-15-methyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
CID 2033689
13-benzyl-7-methyl-4-phenyl-10-thia-3,5,6,8-tetraza-13-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
CID 7642571
4-methyl-13-propyl-10-thia-3,5,6,8-tetraza-13-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
CID 7641975
11-benzyl-5-(dichloromethyl)-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 6958517
11-benzyl-5-[(4-fluorophenoxy)methyl]-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine
CID 6972228
5-(furan-2-yl)-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
CID 7674442
4-(2,4-dichlorophenyl)-13-methyl-10-thia-3,5,6,8-tetraza-13-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
CID 7641894
12-(4-benzylpiperazin-4-ium-1-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene
CID 5193684

Frequently Asked Questions

What is the IUPAC name of 13-benzyl-4-(furan-2-yl)-10-thia-3,5,6,8-tetraza-13-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene?
The IUPAC name of 13-benzyl-4-(furan-2-yl)-10-thia-3,5,6,8-tetraza-13-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene (CID 7644105) is 13-benzyl-4-(furan-2-yl)-10-thia-3,5,6,8-tetraza-13-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene.
What is the SMILES notation for 13-benzyl-4-(furan-2-yl)-10-thia-3,5,6,8-tetraza-13-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene?
The canonical SMILES for 13-benzyl-4-(furan-2-yl)-10-thia-3,5,6,8-tetraza-13-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene is c1ccc(C[NH+]2CCc3c(sc4ncn5nc(-c6ccco6)nc5c34)C2)cc1.
What is the InChIKey of 13-benzyl-4-(furan-2-yl)-10-thia-3,5,6,8-tetraza-13-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene?
The InChIKey is BPWYIGTWZUHPSP-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H17N5OS/c1-2-5-14(6-3-1)11-25-9-8-15-17(12-25)28-21-18(15)20-23-19(16-7-4-10-27-16)24-26(20)13-22-21/h1-7,10,13H,8-9,11-12H2/p+1.
What are the key properties of 13-benzyl-4-(furan-2-yl)-10-thia-3,5,6,8-tetraza-13-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene?
13-benzyl-4-(furan-2-yl)-10-thia-3,5,6,8-tetraza-13-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene has a molecular weight of 388.48 g/mol, XLogP of 2.74, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 13-benzyl-4-(furan-2-yl)-10-thia-3,5,6,8-tetraza-13-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene is sourced from PubChem (CID 7644105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).