7-(3-methylphenyl)-3-methylsulfanyl-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one

C19H18N4OS2 — CID 1262034

IUPAC7-(3-methylphenyl)-3-methylsulfanyl-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one
SMILESCSc1nnc2n(-c3cccc(C)c3)c(=O)c3c4c(sc3n12)CCCC4
InChIInChI=1S/C19H18N4OS2/c1-11-6-5-7-12(10-11)22-16(24)15-13-8-3-4-9-14(13)26-17(15)23-18(22)20-21-19(23)25-2/h5-7,10H,3-4,8-9H2,1-2H3
InChIKeyIASVLYXKTNNGTN-UHFFFAOYSA-N
MW382.51 g/mol
LogP4.00
Rot. Bonds2

About 7-(3-methylphenyl)-3-methylsulfanyl-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one

7-(3-methylphenyl)-3-methylsulfanyl-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one (PubChem CID 1262034) has the molecular formula C19H18N4OS2 and a molecular weight of 382.51 g/mol. Its IUPAC name is 7-(3-methylphenyl)-3-methylsulfanyl-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one.

Molecular Properties

Compound Name7-(3-methylphenyl)-3-methylsulfanyl-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one
PubChem CID1262034
Molecular FormulaC19H18N4OS2
Molecular Weight382.51 g/mol
Exact Mass382.09
IUPAC Name7-(3-methylphenyl)-3-methylsulfanyl-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one
SMILESCSc1nnc2n(-c3cccc(C)c3)c(=O)c3c4c(sc3n12)CCCC4
InChIInChI=1S/C19H18N4OS2/c1-11-6-5-7-12(10-11)22-16(24)15-13-8-3-4-9-14(13)26-17(15)23-18(22)20-21-19(23)25-2/h5-7,10H,3-4,8-9H2,1-2H3
InChIKeyIASVLYXKTNNGTN-UHFFFAOYSA-N
XLogP4.00
TPSA52.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.51
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 7-(3-methylphenyl)-3-methylsulfanyl-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-(3-methylphenyl)-3-methylsulfanyl-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one?
The IUPAC name of 7-(3-methylphenyl)-3-methylsulfanyl-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one (CID 1262034) is 7-(3-methylphenyl)-3-methylsulfanyl-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one.
What is the SMILES notation for 7-(3-methylphenyl)-3-methylsulfanyl-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one?
The canonical SMILES for 7-(3-methylphenyl)-3-methylsulfanyl-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one is CSc1nnc2n(-c3cccc(C)c3)c(=O)c3c4c(sc3n12)CCCC4.
What is the InChIKey of 7-(3-methylphenyl)-3-methylsulfanyl-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one?
The InChIKey is IASVLYXKTNNGTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4OS2/c1-11-6-5-7-12(10-11)22-16(24)15-13-8-3-4-9-14(13)26-17(15)23-18(22)20-21-19(23)25-2/h5-7,10H,3-4,8-9H2,1-2H3.
What are the key properties of 7-(3-methylphenyl)-3-methylsulfanyl-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one?
7-(3-methylphenyl)-3-methylsulfanyl-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one has a molecular weight of 382.51 g/mol, XLogP of 4.00, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-methylphenyl)-3-methylsulfanyl-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one is sourced from PubChem (CID 1262034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).