7-(4-methoxyphenyl)-3-sulfanylidene-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),5,10(15)-trien-8-one

C18H16N4O2S2 — CID 2880231

IUPAC7-(4-methoxyphenyl)-3-sulfanylidene-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),5,10(15)-trien-8-one
SMILESCOc1ccc(-n2c(=O)c3c4c(sc3n3c(=S)[nH]nc23)CCCC4)cc1
InChIInChI=1S/C18H16N4O2S2/c1-24-11-8-6-10(7-9-11)21-15(23)14-12-4-2-3-5-13(12)26-16(14)22-17(21)19-20-18(22)25/h6-9H,2-5H2,1H3,(H,20,25)
InChIKeySOBTUGIRQVZWEC-UHFFFAOYSA-N
MW384.49 g/mol
LogP3.64
Rot. Bonds2

About 7-(4-methoxyphenyl)-3-sulfanylidene-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),5,10(15)-trien-8-one

7-(4-methoxyphenyl)-3-sulfanylidene-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),5,10(15)-trien-8-one (PubChem CID 2880231) has the molecular formula C18H16N4O2S2 and a molecular weight of 384.49 g/mol. Its IUPAC name is 7-(4-methoxyphenyl)-3-sulfanylidene-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),5,10(15)-trien-8-one.

Molecular Properties

Compound Name7-(4-methoxyphenyl)-3-sulfanylidene-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),5,10(15)-trien-8-one
PubChem CID2880231
Molecular FormulaC18H16N4O2S2
Molecular Weight384.49 g/mol
Exact Mass384.07
IUPAC Name7-(4-methoxyphenyl)-3-sulfanylidene-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),5,10(15)-trien-8-one
SMILESCOc1ccc(-n2c(=O)c3c4c(sc3n3c(=S)[nH]nc23)CCCC4)cc1
InChIInChI=1S/C18H16N4O2S2/c1-24-11-8-6-10(7-9-11)21-15(23)14-12-4-2-3-5-13(12)26-16(14)22-17(21)19-20-18(22)25/h6-9H,2-5H2,1H3,(H,20,25)
InChIKeySOBTUGIRQVZWEC-UHFFFAOYSA-N
XLogP3.64
TPSA64.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.49
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 7-(4-methoxyphenyl)-3-sulfanylidene-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),5,10(15)-trien-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-(4-methoxyphenyl)-3-sulfanylidene-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),5,10(15)-trien-8-one?
The IUPAC name of 7-(4-methoxyphenyl)-3-sulfanylidene-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),5,10(15)-trien-8-one (CID 2880231) is 7-(4-methoxyphenyl)-3-sulfanylidene-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),5,10(15)-trien-8-one.
What is the SMILES notation for 7-(4-methoxyphenyl)-3-sulfanylidene-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),5,10(15)-trien-8-one?
The canonical SMILES for 7-(4-methoxyphenyl)-3-sulfanylidene-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),5,10(15)-trien-8-one is COc1ccc(-n2c(=O)c3c4c(sc3n3c(=S)[nH]nc23)CCCC4)cc1.
What is the InChIKey of 7-(4-methoxyphenyl)-3-sulfanylidene-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),5,10(15)-trien-8-one?
The InChIKey is SOBTUGIRQVZWEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O2S2/c1-24-11-8-6-10(7-9-11)21-15(23)14-12-4-2-3-5-13(12)26-16(14)22-17(21)19-20-18(22)25/h6-9H,2-5H2,1H3,(H,20,25).
What are the key properties of 7-(4-methoxyphenyl)-3-sulfanylidene-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),5,10(15)-trien-8-one?
7-(4-methoxyphenyl)-3-sulfanylidene-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),5,10(15)-trien-8-one has a molecular weight of 384.49 g/mol, XLogP of 3.64, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-methoxyphenyl)-3-sulfanylidene-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),5,10(15)-trien-8-one is sourced from PubChem (CID 2880231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).