9-phenyl-17-thia-2,12,13,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-15-one

C18H14N4OS — CID 136679886

IUPAC9-phenyl-17-thia-2,12,13,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-15-one
SMILESO=c1[nH]nnc2c1sc1nc3c(c(-c4ccccc4)c12)CCCC3
InChIInChI=1S/C18H14N4OS/c23-17-16-15(20-22-21-17)14-13(10-6-2-1-3-7-10)11-8-4-5-9-12(11)19-18(14)24-16/h1-3,6-7H,4-5,8-9H2,(H,20,21,23)
InChIKeyZPFIIJQEYOIDSQ-UHFFFAOYSA-N
MW334.40 g/mol
LogP3.47
Rot. Bonds1

About 9-phenyl-17-thia-2,12,13,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-15-one

9-phenyl-17-thia-2,12,13,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-15-one (PubChem CID 136679886) has the molecular formula C18H14N4OS and a molecular weight of 334.40 g/mol. Its IUPAC name is 9-phenyl-17-thia-2,12,13,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-15-one.

Molecular Properties

Compound Name9-phenyl-17-thia-2,12,13,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-15-one
PubChem CID136679886
Molecular FormulaC18H14N4OS
Molecular Weight334.40 g/mol
Exact Mass334.09
IUPAC Name9-phenyl-17-thia-2,12,13,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-15-one
SMILESO=c1[nH]nnc2c1sc1nc3c(c(-c4ccccc4)c12)CCCC3
InChIInChI=1S/C18H14N4OS/c23-17-16-15(20-22-21-17)14-13(10-6-2-1-3-7-10)11-8-4-5-9-12(11)19-18(14)24-16/h1-3,6-7H,4-5,8-9H2,(H,20,21,23)
InChIKeyZPFIIJQEYOIDSQ-UHFFFAOYSA-N
XLogP3.47
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 9-phenyl-17-thia-2,12,13,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-15-one with MolForge

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Related Compounds

9-(4-methoxyphenyl)-17-thia-2,12,13,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-15-one
CID 135855684
8-phenyl-11-thia-9,14,15,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),15-pentaen-13-one
CID 136679884
9-(4-chlorophenyl)-13-methyl-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-15-one
CID 135422446
9-(4-chlorophenyl)-15-methylsulfanyl-17-thia-2,12,13,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12,14-hexaene
CID 7312375
16-(4-methoxyphenyl)-5-phenyl-8-thia-3,5,10-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),3,9,11(15)-pentaen-6-one
CID 4115989
3-amino-4-(4-chlorophenyl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide
CID 1315700
6-amino-8-pyridin-2-yl-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraene-5-carboxamide
CID 178081759
6-amino-8-[4-(dimethylamino)phenyl]-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraene-5-carboxamide
CID 178081700
3-amino-4-thiophen-2-yl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide;9-thiophen-2-yl-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16)-tetraene-13,15-dione
CID 159638499
3-amino-4-(4-chlorophenyl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxylic acid
CID 10338484
16-(4-methoxyphenyl)-5-phenyl-4-sulfanylidene-8-thia-5,10-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),9,11(15)-tetraen-6-one
CID 10411760
4-(4-fluorophenyl)-3-(propan-2-ylideneamino)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxylic acid
CID 110193577

Frequently Asked Questions

What is the IUPAC name of 9-phenyl-17-thia-2,12,13,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-15-one?
The IUPAC name of 9-phenyl-17-thia-2,12,13,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-15-one (CID 136679886) is 9-phenyl-17-thia-2,12,13,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-15-one.
What is the SMILES notation for 9-phenyl-17-thia-2,12,13,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-15-one?
The canonical SMILES for 9-phenyl-17-thia-2,12,13,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-15-one is O=c1[nH]nnc2c1sc1nc3c(c(-c4ccccc4)c12)CCCC3.
What is the InChIKey of 9-phenyl-17-thia-2,12,13,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-15-one?
The InChIKey is ZPFIIJQEYOIDSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4OS/c23-17-16-15(20-22-21-17)14-13(10-6-2-1-3-7-10)11-8-4-5-9-12(11)19-18(14)24-16/h1-3,6-7H,4-5,8-9H2,(H,20,21,23).
What are the key properties of 9-phenyl-17-thia-2,12,13,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-15-one?
9-phenyl-17-thia-2,12,13,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-15-one has a molecular weight of 334.40 g/mol, XLogP of 3.47, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-phenyl-17-thia-2,12,13,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-15-one is sourced from PubChem (CID 136679886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).