13-ethylsulfanyl-14-phenyl-17-thia-2,9,12,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12-heptaen-15-one

C20H14N4OS2 — CID 15319434

IUPAC13-ethylsulfanyl-14-phenyl-17-thia-2,9,12,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12-heptaen-15-one
SMILESCCSc1nc2c(sc3nc4ccccc4nc32)c(=O)n1-c1ccccc1
InChIInChI=1S/C20H14N4OS2/c1-2-26-20-23-15-16-18(22-14-11-7-6-10-13(14)21-16)27-17(15)19(25)24(20)12-8-4-3-5-9-12/h3-11H,2H2,1H3
InChIKeyUQJIIKCTXIKWDQ-UHFFFAOYSA-N
MW390.49 g/mol
LogP4.66
Rot. Bonds3

About 13-ethylsulfanyl-14-phenyl-17-thia-2,9,12,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12-heptaen-15-one

13-ethylsulfanyl-14-phenyl-17-thia-2,9,12,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12-heptaen-15-one (PubChem CID 15319434) has the molecular formula C20H14N4OS2 and a molecular weight of 390.49 g/mol. Its IUPAC name is 13-ethylsulfanyl-14-phenyl-17-thia-2,9,12,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12-heptaen-15-one.

Molecular Properties

Compound Name13-ethylsulfanyl-14-phenyl-17-thia-2,9,12,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12-heptaen-15-one
PubChem CID15319434
Molecular FormulaC20H14N4OS2
Molecular Weight390.49 g/mol
Exact Mass390.06
IUPAC Name13-ethylsulfanyl-14-phenyl-17-thia-2,9,12,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12-heptaen-15-one
SMILESCCSc1nc2c(sc3nc4ccccc4nc32)c(=O)n1-c1ccccc1
InChIInChI=1S/C20H14N4OS2/c1-2-26-20-23-15-16-18(22-14-11-7-6-10-13(14)21-16)27-17(15)19(25)24(20)12-8-4-3-5-9-12/h3-11H,2H2,1H3
InChIKeyUQJIIKCTXIKWDQ-UHFFFAOYSA-N
XLogP4.66
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.49
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 13-ethylsulfanyl-14-phenyl-17-thia-2,9,12,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12-heptaen-15-one with MolForge

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Related Compounds

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CID 101854852
Ethyl [(4-oxo-3-phenyl-3,4-dihydropyrimido[4',5':4,5]thieno[2,3-b]quinoxalin-2-yl)sulfanyl]acetate
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2-methyl-3-phenylpyrimido[4',5':4,5]thieno[2,3-b]quinolin-4(3H)-one
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2-methylpyrimido[4',5':4,5]thieno[2,3-b]quinoxalin-4(3H)-one
CID 135511851
3-Aminothieno[2,3-b]quinoxaline-2-carboxamide
CID 15828723
17-Thia-2,9,12,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12-heptaen-15-one
CID 135417215
17-Thia-2,9,12,13,14-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12-heptaen-15-one
CID 147492909
3-Aminothieno[3,2-b]quinoxaline-2-carboxamide;17-thia-2,9,12,13,14-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12-heptaen-15-one
CID 157502732
5,6-Dimethyl-2-[(3-methylquinoxalin-2-yl)methylsulfanyl]-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
CID 2572424
14-[(E)-benzylideneamino]-13-phenyl-17-thia-2,9,12,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12-heptaen-15-one
CID 10048497
3-Aminothieno[3,2-b]quinoxaline-2-carbohydrazide
CID 10106611
N-acetyl-N-(13-methyl-15-oxo-17-thia-2,9,12,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12-heptaen-14-yl)acetamide
CID 10248383

Frequently Asked Questions

What is the IUPAC name of 13-ethylsulfanyl-14-phenyl-17-thia-2,9,12,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12-heptaen-15-one?
The IUPAC name of 13-ethylsulfanyl-14-phenyl-17-thia-2,9,12,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12-heptaen-15-one (CID 15319434) is 13-ethylsulfanyl-14-phenyl-17-thia-2,9,12,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12-heptaen-15-one.
What is the SMILES notation for 13-ethylsulfanyl-14-phenyl-17-thia-2,9,12,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12-heptaen-15-one?
The canonical SMILES for 13-ethylsulfanyl-14-phenyl-17-thia-2,9,12,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12-heptaen-15-one is CCSc1nc2c(sc3nc4ccccc4nc32)c(=O)n1-c1ccccc1.
What is the InChIKey of 13-ethylsulfanyl-14-phenyl-17-thia-2,9,12,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12-heptaen-15-one?
The InChIKey is UQJIIKCTXIKWDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N4OS2/c1-2-26-20-23-15-16-18(22-14-11-7-6-10-13(14)21-16)27-17(15)19(25)24(20)12-8-4-3-5-9-12/h3-11H,2H2,1H3.
What are the key properties of 13-ethylsulfanyl-14-phenyl-17-thia-2,9,12,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12-heptaen-15-one?
13-ethylsulfanyl-14-phenyl-17-thia-2,9,12,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12-heptaen-15-one has a molecular weight of 390.49 g/mol, XLogP of 4.66, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 13-ethylsulfanyl-14-phenyl-17-thia-2,9,12,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12-heptaen-15-one is sourced from PubChem (CID 15319434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).