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

C19H16N4O2S — CID 171987417

IUPAC5-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
SMILESCc1nc(=O)n2c3sc4c(c3c(=O)n(-c3ccccc3)c2n1)CCCC4
InChIInChI=1S/C19H16N4O2S/c1-11-20-18-22(12-7-3-2-4-8-12)16(24)15-13-9-5-6-10-14(13)26-17(15)23(18)19(25)21-11/h2-4,7-8H,5-6,9-10H2,1H3
InChIKeyAPGUNSGVRCFALQ-UHFFFAOYSA-N
MW364.43 g/mol
LogP2.64
Rot. Bonds1

About 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

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 (PubChem CID 171987417) has the molecular formula C19H16N4O2S and a molecular weight of 364.43 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-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
PubChem CID171987417
Molecular FormulaC19H16N4O2S
Molecular Weight364.43 g/mol
Exact Mass364.10
IUPAC Name5-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
SMILESCc1nc(=O)n2c3sc4c(c3c(=O)n(-c3ccccc3)c2n1)CCCC4
InChIInChI=1S/C19H16N4O2S/c1-11-20-18-22(12-7-3-2-4-8-12)16(24)15-13-9-5-6-10-14(13)26-17(15)23(18)19(25)21-11/h2-4,7-8H,5-6,9-10H2,1H3
InChIKeyAPGUNSGVRCFALQ-UHFFFAOYSA-N
XLogP2.64
TPSA69.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.43
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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
1-methyl-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione
CID 679510
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
4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2-thiolate
CID 5030295
3-ethylsulfanyl-7-(3-methylphenyl)-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 1420323
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-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
1-benzyl-3-(4-ethoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione
CID 18829442
ethyl N-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)amino]carbamate
CID 24829188
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
3-[[4-(2-ethoxyphenyl)piperazin-1-yl]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 46203775
3-methyl-7-(2-phenylethyl)-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 1299609

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1nc(=O)n2c3sc4c(c3c(=O)n(-c3ccccc3)c2n1)CCCC4.
What is the InChIKey of 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?
The InChIKey is APGUNSGVRCFALQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O2S/c1-11-20-18-22(12-7-3-2-4-8-12)16(24)15-13-9-5-6-10-14(13)26-17(15)23(18)19(25)21-11/h2-4,7-8H,5-6,9-10H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 364.43 g/mol, XLogP of 2.64, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171987417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).