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

C18H14N4OS — CID 136679884

IUPAC8-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
SMILESO=c1[nH]nnc2c1sc1nc(-c3ccccc3)c3c(c12)CCCC3
InChIInChI=1S/C18H14N4OS/c23-17-16-15(20-22-21-17)13-11-8-4-5-9-12(11)14(19-18(13)24-16)10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2,(H,20,21,23)
InChIKeyCRGZFQQBBMEDBH-UHFFFAOYSA-N
MW334.40 g/mol
LogP3.47
Rot. Bonds1

About 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

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 (PubChem CID 136679884) has the molecular formula C18H14N4OS and a molecular weight of 334.40 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name8-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
PubChem CID136679884
Molecular FormulaC18H14N4OS
Molecular Weight334.40 g/mol
Exact Mass334.09
IUPAC Name8-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
SMILESO=c1[nH]nnc2c1sc1nc(-c3ccccc3)c3c(c12)CCCC3
InChIInChI=1S/C18H14N4OS/c23-17-16-15(20-22-21-17)13-11-8-4-5-9-12(11)14(19-18(13)24-16)10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2,(H,20,21,23)
InChIKeyCRGZFQQBBMEDBH-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 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=c1[nH]nnc2c1sc1nc(-c3ccccc3)c3c(c12)CCCC3.
What is the InChIKey of 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?
The InChIKey is CRGZFQQBBMEDBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4OS/c23-17-16-15(20-22-21-17)13-11-8-4-5-9-12(11)14(19-18(13)24-16)10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2,(H,20,21,23).
What are the key properties of 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?
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 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 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 is sourced from PubChem (CID 136679884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).