(13R)-13-methyl-5-(4-methylphenyl)-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene

C19H18N4S — CID 709233

IUPAC(13R)-13-methyl-5-(4-methylphenyl)-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
SMILESCc1ccc(-c2nnc3c4c5c(sc4ncn23)C[C@H](C)CC5)cc1
InChIInChI=1S/C19H18N4S/c1-11-3-6-13(7-4-11)17-21-22-18-16-14-8-5-12(2)9-15(14)24-19(16)20-10-23(17)18/h3-4,6-7,10,12H,5,8-9H2,1-2H3/t12-/m1/s1
InChIKeyVIJRHHOOSJBKKL-GFCCVEGCSA-N
MW334.45 g/mol
LogP4.44
Rot. Bonds1

About (13R)-13-methyl-5-(4-methylphenyl)-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene

(13R)-13-methyl-5-(4-methylphenyl)-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene (PubChem CID 709233) has the molecular formula C19H18N4S and a molecular weight of 334.45 g/mol. Its IUPAC name is (13R)-13-methyl-5-(4-methylphenyl)-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene.

Molecular Properties

Compound Name(13R)-13-methyl-5-(4-methylphenyl)-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
PubChem CID709233
Molecular FormulaC19H18N4S
Molecular Weight334.45 g/mol
Exact Mass334.13
IUPAC Name(13R)-13-methyl-5-(4-methylphenyl)-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
SMILESCc1ccc(-c2nnc3c4c5c(sc4ncn23)C[C@H](C)CC5)cc1
InChIInChI=1S/C19H18N4S/c1-11-3-6-13(7-4-11)17-21-22-18-16-14-8-5-12(2)9-15(14)24-19(16)20-10-23(17)18/h3-4,6-7,10,12H,5,8-9H2,1-2H3/t12-/m1/s1
InChIKeyVIJRHHOOSJBKKL-GFCCVEGCSA-N
XLogP4.44
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.45
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (13R)-13-methyl-5-(4-methylphenyl)-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene with MolForge

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Related Compounds

(14S)-5-(3,4-dimethoxyphenyl)-14-methyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
CID 41062185
13-methyl-5-propan-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 2791840
4-(10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)phenol
CID 135924343
(13S)-4,13-dimethyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
CID 919544
3,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2790503
N,N-diethyl-2-[[(13R)-13-methyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl]sulfanyl]acetamide
CID 1173089
2-[(13-methyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]-N,N-diphenylacetamide
CID 3186874
1-[(2R)-2-methylpiperidin-1-yl]-2-[[(13R)-13-methyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl]sulfanyl]ethanone
CID 1173097
2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]-N-(4-methylphenyl)acetamide
CID 1078148
propan-2-yl 2-[(13-methyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]acetate
CID 3186869
2-[(13-methyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]-1-piperidin-1-ylethanone
CID 3186882
(7R)-7-methyl-3-[2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 1190024

Frequently Asked Questions

What is the IUPAC name of (13R)-13-methyl-5-(4-methylphenyl)-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene?
The IUPAC name of (13R)-13-methyl-5-(4-methylphenyl)-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene (CID 709233) is (13R)-13-methyl-5-(4-methylphenyl)-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene.
What is the SMILES notation for (13R)-13-methyl-5-(4-methylphenyl)-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene?
The canonical SMILES for (13R)-13-methyl-5-(4-methylphenyl)-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene is Cc1ccc(-c2nnc3c4c5c(sc4ncn23)C[C@H](C)CC5)cc1.
What is the InChIKey of (13R)-13-methyl-5-(4-methylphenyl)-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene?
The InChIKey is VIJRHHOOSJBKKL-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H18N4S/c1-11-3-6-13(7-4-11)17-21-22-18-16-14-8-5-12(2)9-15(14)24-19(16)20-10-23(17)18/h3-4,6-7,10,12H,5,8-9H2,1-2H3/t12-/m1/s1.
What are the key properties of (13R)-13-methyl-5-(4-methylphenyl)-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene?
(13R)-13-methyl-5-(4-methylphenyl)-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene has a molecular weight of 334.45 g/mol, XLogP of 4.44, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (13R)-13-methyl-5-(4-methylphenyl)-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene is sourced from PubChem (CID 709233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).