4-(2-methylphenyl)-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene

C18H16N4S — CID 780663

IUPAC4-(2-methylphenyl)-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
SMILESCc1ccccc1-c1nc2c3c4c(sc3ncn2n1)CCCC4
InChIInChI=1S/C18H16N4S/c1-11-6-2-3-7-12(11)16-20-17-15-13-8-4-5-9-14(13)23-18(15)19-10-22(17)21-16/h2-3,6-7,10H,4-5,8-9H2,1H3
InChIKeyLYHSXAWPVRCZDA-UHFFFAOYSA-N
MW320.42 g/mol
LogP4.19
Rot. Bonds1

About 4-(2-methylphenyl)-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene

4-(2-methylphenyl)-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene (PubChem CID 780663) has the molecular formula C18H16N4S and a molecular weight of 320.42 g/mol. Its IUPAC name is 4-(2-methylphenyl)-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene.

Molecular Properties

Compound Name4-(2-methylphenyl)-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
PubChem CID780663
Molecular FormulaC18H16N4S
Molecular Weight320.42 g/mol
Exact Mass320.11
IUPAC Name4-(2-methylphenyl)-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
SMILESCc1ccccc1-c1nc2c3c4c(sc3ncn2n1)CCCC4
InChIInChI=1S/C18H16N4S/c1-11-6-2-3-7-12(11)16-20-17-15-13-8-4-5-9-14(13)23-18(15)19-10-22(17)21-16/h2-3,6-7,10H,4-5,8-9H2,1H3
InChIKeyLYHSXAWPVRCZDA-UHFFFAOYSA-N
XLogP4.19
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.42
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methylphenyl)-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene?
The IUPAC name of 4-(2-methylphenyl)-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene (CID 780663) is 4-(2-methylphenyl)-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene.
What is the SMILES notation for 4-(2-methylphenyl)-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene?
The canonical SMILES for 4-(2-methylphenyl)-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene is Cc1ccccc1-c1nc2c3c4c(sc3ncn2n1)CCCC4.
What is the InChIKey of 4-(2-methylphenyl)-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene?
The InChIKey is LYHSXAWPVRCZDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4S/c1-11-6-2-3-7-12(11)16-20-17-15-13-8-4-5-9-14(13)23-18(15)19-10-22(17)21-16/h2-3,6-7,10H,4-5,8-9H2,1H3.
What are the key properties of 4-(2-methylphenyl)-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene?
4-(2-methylphenyl)-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene has a molecular weight of 320.42 g/mol, XLogP of 4.19, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylphenyl)-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene is sourced from PubChem (CID 780663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).