7-(4-methylphenyl)-15-thia-2,4,5,7-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),3,5,10(14)-tetraen-8-one

C17H14N4OS — CID 917134

IUPAC7-(4-methylphenyl)-15-thia-2,4,5,7-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),3,5,10(14)-tetraen-8-one
SMILESCc1ccc(-n2c(=O)c3c4c(sc3n3cnnc23)CCC4)cc1
InChIInChI=1S/C17H14N4OS/c1-10-5-7-11(8-6-10)21-15(22)14-12-3-2-4-13(12)23-16(14)20-9-18-19-17(20)21/h5-9H,2-4H2,1H3
InChIKeyQGNLSTDWQXJVHR-UHFFFAOYSA-N
MW322.39 g/mol
LogP2.89
Rot. Bonds1

About 7-(4-methylphenyl)-15-thia-2,4,5,7-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),3,5,10(14)-tetraen-8-one

7-(4-methylphenyl)-15-thia-2,4,5,7-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),3,5,10(14)-tetraen-8-one (PubChem CID 917134) has the molecular formula C17H14N4OS and a molecular weight of 322.39 g/mol. Its IUPAC name is 7-(4-methylphenyl)-15-thia-2,4,5,7-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),3,5,10(14)-tetraen-8-one.

Molecular Properties

Compound Name7-(4-methylphenyl)-15-thia-2,4,5,7-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),3,5,10(14)-tetraen-8-one
PubChem CID917134
Molecular FormulaC17H14N4OS
Molecular Weight322.39 g/mol
Exact Mass322.09
IUPAC Name7-(4-methylphenyl)-15-thia-2,4,5,7-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),3,5,10(14)-tetraen-8-one
SMILESCc1ccc(-n2c(=O)c3c4c(sc3n3cnnc23)CCC4)cc1
InChIInChI=1S/C17H14N4OS/c1-10-5-7-11(8-6-10)21-15(22)14-12-3-2-4-13(12)23-16(14)20-9-18-19-17(20)21/h5-9H,2-4H2,1H3
InChIKeyQGNLSTDWQXJVHR-UHFFFAOYSA-N
XLogP2.89
TPSA52.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.39
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 7-(4-methylphenyl)-15-thia-2,4,5,7-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),3,5,10(14)-tetraen-8-one with MolForge

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Related Compounds

7-(4-methylphenyl)-3-prop-2-enylsulfanyl-15-thia-2,4,5,7-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),3,5,10(14)-tetraen-8-one
CID 6618053
10-methyl-11-(4-methylphenyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 583310
13-tert-butyl-7-phenyl-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 3140722
3-methyl-7-phenyl-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 658598
4-(4-chlorophenyl)-6-[(4-methylphenyl)methyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-3,5-dione
CID 2134252
16-(4-methoxyphenyl)-12-methyl-9-thia-11,13,14,16-tetrazatetracyclo[8.7.0.02,8.011,15]heptadeca-1(10),2(8),12,14-tetraen-17-one
CID 4128887
7-(3-methylphenyl)-3-methylsulfanyl-15-thia-2,4,5,7-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),3,5,10(14)-tetraen-8-one
CID 1387645
3-(4-methylphenyl)-2-methylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 767974
3-amino-7-(4-chlorophenyl)-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 44512694
5-methyl-8-phenyl-17-thia-2,4,6,8-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),4,6,11(16)-tetraene-3,9-dione
CID 171987417
11-(3,4-dimethylphenyl)-9-[(2,5-dimethylphenyl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-diene-10,12-dione
CID 22423487
7-(3-methylphenyl)-12-propan-2-yl-13-oxa-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 5155438

Frequently Asked Questions

What is the IUPAC name of 7-(4-methylphenyl)-15-thia-2,4,5,7-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),3,5,10(14)-tetraen-8-one?
The IUPAC name of 7-(4-methylphenyl)-15-thia-2,4,5,7-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),3,5,10(14)-tetraen-8-one (CID 917134) is 7-(4-methylphenyl)-15-thia-2,4,5,7-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),3,5,10(14)-tetraen-8-one.
What is the SMILES notation for 7-(4-methylphenyl)-15-thia-2,4,5,7-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),3,5,10(14)-tetraen-8-one?
The canonical SMILES for 7-(4-methylphenyl)-15-thia-2,4,5,7-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),3,5,10(14)-tetraen-8-one is Cc1ccc(-n2c(=O)c3c4c(sc3n3cnnc23)CCC4)cc1.
What is the InChIKey of 7-(4-methylphenyl)-15-thia-2,4,5,7-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),3,5,10(14)-tetraen-8-one?
The InChIKey is QGNLSTDWQXJVHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4OS/c1-10-5-7-11(8-6-10)21-15(22)14-12-3-2-4-13(12)23-16(14)20-9-18-19-17(20)21/h5-9H,2-4H2,1H3.
What are the key properties of 7-(4-methylphenyl)-15-thia-2,4,5,7-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),3,5,10(14)-tetraen-8-one?
7-(4-methylphenyl)-15-thia-2,4,5,7-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),3,5,10(14)-tetraen-8-one has a molecular weight of 322.39 g/mol, XLogP of 2.89, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-methylphenyl)-15-thia-2,4,5,7-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),3,5,10(14)-tetraen-8-one is sourced from PubChem (CID 917134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).