5-(4-methoxyphenyl)-3-thia-1,8-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-2(6),4,8,10,12,14-hexaen-7-one

C20H14N2O2S — CID 19588009

IUPAC5-(4-methoxyphenyl)-3-thia-1,8-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-2(6),4,8,10,12,14-hexaen-7-one
SMILESCOc1ccc(-c2csc3c2c(=O)nc2n3Cc3ccccc3-2)cc1
InChIInChI=1S/C20H14N2O2S/c1-24-14-8-6-12(7-9-14)16-11-25-20-17(16)19(23)21-18-15-5-3-2-4-13(15)10-22(18)20/h2-9,11H,10H2,1H3
InChIKeyMECDCAIBWNZOPN-UHFFFAOYSA-N
MW346.41 g/mol
LogP4.16
Rot. Bonds2

About 5-(4-methoxyphenyl)-3-thia-1,8-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-2(6),4,8,10,12,14-hexaen-7-one

5-(4-methoxyphenyl)-3-thia-1,8-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-2(6),4,8,10,12,14-hexaen-7-one (PubChem CID 19588009) has the molecular formula C20H14N2O2S and a molecular weight of 346.41 g/mol. Its IUPAC name is 5-(4-methoxyphenyl)-3-thia-1,8-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-2(6),4,8,10,12,14-hexaen-7-one.

Molecular Properties

Compound Name5-(4-methoxyphenyl)-3-thia-1,8-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-2(6),4,8,10,12,14-hexaen-7-one
PubChem CID19588009
Molecular FormulaC20H14N2O2S
Molecular Weight346.41 g/mol
Exact Mass346.08
IUPAC Name5-(4-methoxyphenyl)-3-thia-1,8-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-2(6),4,8,10,12,14-hexaen-7-one
SMILESCOc1ccc(-c2csc3c2c(=O)nc2n3Cc3ccccc3-2)cc1
InChIInChI=1S/C20H14N2O2S/c1-24-14-8-6-12(7-9-14)16-11-25-20-17(16)19(23)21-18-15-5-3-2-4-13(15)10-22(18)20/h2-9,11H,10H2,1H3
InChIKeyMECDCAIBWNZOPN-UHFFFAOYSA-N
XLogP4.16
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 5-(4-methoxyphenyl)-3-thia-1,8-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-2(6),4,8,10,12,14-hexaen-7-one with MolForge

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Related Compounds

2-[hydroxy-(4-methylphenyl)methylidene]-14-phenyl-12-thia-10,17-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3,5,7,11(15),13-hexaen-16-one
CID 2384330
5-thia-1,8-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-2(6),3,8,10,12,14-hexaen-7-one
CID 19589402
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2-(4-methoxyphenyl)-5H-imidazo[2,1-a]isoindole bromide
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5-(4-methoxyphenyl)-2-(2-methylphenyl)thieno[2,3-d][1,3]oxazin-4-one
CID 876971
4-methoxy-3-(4-methoxyphenyl)-1-benzothiophene
CID 15422647
2-(2-chlorophenyl)-5-(4-methoxyphenyl)thieno[2,3-d][1,3]oxazin-4-one
CID 1038088
5-(4-methoxyphenyl)-3-[(2-methylphenyl)methyl]thieno[2,3-d]pyrimidin-4-one
CID 992638
4-[2-(4-methoxyphenyl)phenyl]pyridine
CID 173342516
2-(4-methoxyanilino)-3H-isoindol-1-one
CID 141295142
5-(4-methoxyphenyl)-3-methyl-1-prop-2-enylthieno[2,3-d]pyrimidine-2,4-dione
CID 39333147
2,3-bis(4-methoxyphenyl)inden-1-one
CID 10991496

Frequently Asked Questions

What is the IUPAC name of 5-(4-methoxyphenyl)-3-thia-1,8-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-2(6),4,8,10,12,14-hexaen-7-one?
The IUPAC name of 5-(4-methoxyphenyl)-3-thia-1,8-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-2(6),4,8,10,12,14-hexaen-7-one (CID 19588009) is 5-(4-methoxyphenyl)-3-thia-1,8-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-2(6),4,8,10,12,14-hexaen-7-one.
What is the SMILES notation for 5-(4-methoxyphenyl)-3-thia-1,8-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-2(6),4,8,10,12,14-hexaen-7-one?
The canonical SMILES for 5-(4-methoxyphenyl)-3-thia-1,8-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-2(6),4,8,10,12,14-hexaen-7-one is COc1ccc(-c2csc3c2c(=O)nc2n3Cc3ccccc3-2)cc1.
What is the InChIKey of 5-(4-methoxyphenyl)-3-thia-1,8-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-2(6),4,8,10,12,14-hexaen-7-one?
The InChIKey is MECDCAIBWNZOPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N2O2S/c1-24-14-8-6-12(7-9-14)16-11-25-20-17(16)19(23)21-18-15-5-3-2-4-13(15)10-22(18)20/h2-9,11H,10H2,1H3.
What are the key properties of 5-(4-methoxyphenyl)-3-thia-1,8-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-2(6),4,8,10,12,14-hexaen-7-one?
5-(4-methoxyphenyl)-3-thia-1,8-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-2(6),4,8,10,12,14-hexaen-7-one has a molecular weight of 346.41 g/mol, XLogP of 4.16, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methoxyphenyl)-3-thia-1,8-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-2(6),4,8,10,12,14-hexaen-7-one is sourced from PubChem (CID 19588009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).