7-(3-chlorophenyl)-13-methyl-3-sulfanylidene-16-thia-2,4,5,7,13-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),5,10(15)-trien-8-one

C17H14ClN5OS2 — CID 2029754

IUPAC7-(3-chlorophenyl)-13-methyl-3-sulfanylidene-16-thia-2,4,5,7,13-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),5,10(15)-trien-8-one
SMILESCN1CCc2c(sc3c2c(=O)n(-c2cccc(Cl)c2)c2n[nH]c(=S)n32)C1
InChIInChI=1S/C17H14ClN5OS2/c1-21-6-5-11-12(8-21)26-15-13(11)14(24)22(10-4-2-3-9(18)7-10)16-19-20-17(25)23(15)16/h2-4,7H,5-6,8H2,1H3,(H,20,25)
InChIKeyAOHKOEKMBKEQMT-UHFFFAOYSA-N
MW403.92 g/mol
LogP3.40
Rot. Bonds1

About 7-(3-chlorophenyl)-13-methyl-3-sulfanylidene-16-thia-2,4,5,7,13-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),5,10(15)-trien-8-one

7-(3-chlorophenyl)-13-methyl-3-sulfanylidene-16-thia-2,4,5,7,13-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),5,10(15)-trien-8-one (PubChem CID 2029754) has the molecular formula C17H14ClN5OS2 and a molecular weight of 403.92 g/mol. Its IUPAC name is 7-(3-chlorophenyl)-13-methyl-3-sulfanylidene-16-thia-2,4,5,7,13-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),5,10(15)-trien-8-one.

Molecular Properties

Compound Name7-(3-chlorophenyl)-13-methyl-3-sulfanylidene-16-thia-2,4,5,7,13-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),5,10(15)-trien-8-one
PubChem CID2029754
Molecular FormulaC17H14ClN5OS2
Molecular Weight403.92 g/mol
Exact Mass403.03
IUPAC Name7-(3-chlorophenyl)-13-methyl-3-sulfanylidene-16-thia-2,4,5,7,13-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),5,10(15)-trien-8-one
SMILESCN1CCc2c(sc3c2c(=O)n(-c2cccc(Cl)c2)c2n[nH]c(=S)n32)C1
InChIInChI=1S/C17H14ClN5OS2/c1-21-6-5-11-12(8-21)26-15-13(11)14(24)22(10-4-2-3-9(18)7-10)16-19-20-17(25)23(15)16/h2-4,7H,5-6,8H2,1H3,(H,20,25)
InChIKeyAOHKOEKMBKEQMT-UHFFFAOYSA-N
XLogP3.40
TPSA58.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.92
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 7-(3-chlorophenyl)-13-methyl-3-sulfanylidene-16-thia-2,4,5,7,13-pentazatetracyclo[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-(3-chlorophenyl)-13-methyl-3-sulfanylidene-16-thia-2,4,5,7,13-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),5,10(15)-trien-8-one?
The IUPAC name of 7-(3-chlorophenyl)-13-methyl-3-sulfanylidene-16-thia-2,4,5,7,13-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),5,10(15)-trien-8-one (CID 2029754) is 7-(3-chlorophenyl)-13-methyl-3-sulfanylidene-16-thia-2,4,5,7,13-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),5,10(15)-trien-8-one.
What is the SMILES notation for 7-(3-chlorophenyl)-13-methyl-3-sulfanylidene-16-thia-2,4,5,7,13-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),5,10(15)-trien-8-one?
The canonical SMILES for 7-(3-chlorophenyl)-13-methyl-3-sulfanylidene-16-thia-2,4,5,7,13-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),5,10(15)-trien-8-one is CN1CCc2c(sc3c2c(=O)n(-c2cccc(Cl)c2)c2n[nH]c(=S)n32)C1.
What is the InChIKey of 7-(3-chlorophenyl)-13-methyl-3-sulfanylidene-16-thia-2,4,5,7,13-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),5,10(15)-trien-8-one?
The InChIKey is AOHKOEKMBKEQMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN5OS2/c1-21-6-5-11-12(8-21)26-15-13(11)14(24)22(10-4-2-3-9(18)7-10)16-19-20-17(25)23(15)16/h2-4,7H,5-6,8H2,1H3,(H,20,25).
What are the key properties of 7-(3-chlorophenyl)-13-methyl-3-sulfanylidene-16-thia-2,4,5,7,13-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),5,10(15)-trien-8-one?
7-(3-chlorophenyl)-13-methyl-3-sulfanylidene-16-thia-2,4,5,7,13-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),5,10(15)-trien-8-one has a molecular weight of 403.92 g/mol, XLogP of 3.40, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-chlorophenyl)-13-methyl-3-sulfanylidene-16-thia-2,4,5,7,13-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),5,10(15)-trien-8-one is sourced from PubChem (CID 2029754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).