(8-imino-17-methylsulfanyl-9,13,16-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,9,11-hexaen-11-yl)-phenylmethanone

C22H18N4OS — CID 137302479

IUPAC(8-imino-17-methylsulfanyl-9,13,16-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,9,11-hexaen-11-yl)-phenylmethanone
SMILES[H]/N=c1/nc2c(C(=O)c3ccccc3)c3n(c(SC)c-2c2ccccc12)CCN3
InChIInChI=1S/C22H18N4OS/c1-28-22-16-14-9-5-6-10-15(14)20(23)25-18(16)17(21-24-11-12-26(21)22)19(27)13-7-3-2-4-8-13/h2-10,23-24H,11-12H2,1H3/b23-20+
InChIKeyPAZMEGZKNRSGQK-BSYVCWPDSA-N
MW386.48 g/mol
LogP4.00
Rot. Bonds3

About (8-imino-17-methylsulfanyl-9,13,16-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,9,11-hexaen-11-yl)-phenylmethanone

(8-imino-17-methylsulfanyl-9,13,16-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,9,11-hexaen-11-yl)-phenylmethanone (PubChem CID 137302479) has the molecular formula C22H18N4OS and a molecular weight of 386.48 g/mol. Its IUPAC name is (8-imino-17-methylsulfanyl-9,13,16-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,9,11-hexaen-11-yl)-phenylmethanone.

Molecular Properties

Compound Name(8-imino-17-methylsulfanyl-9,13,16-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,9,11-hexaen-11-yl)-phenylmethanone
PubChem CID137302479
Molecular FormulaC22H18N4OS
Molecular Weight386.48 g/mol
Exact Mass386.12
IUPAC Name(8-imino-17-methylsulfanyl-9,13,16-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,9,11-hexaen-11-yl)-phenylmethanone
SMILES[H]/N=c1/nc2c(C(=O)c3ccccc3)c3n(c(SC)c-2c2ccccc12)CCN3
InChIInChI=1S/C22H18N4OS/c1-28-22-16-14-9-5-6-10-15(14)20(23)25-18(16)17(21-24-11-12-26(21)22)19(27)13-7-3-2-4-8-13/h2-10,23-24H,11-12H2,1H3/b23-20+
InChIKeyPAZMEGZKNRSGQK-BSYVCWPDSA-N
XLogP4.00
TPSA70.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.48
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze (8-imino-17-methylsulfanyl-9,13,16-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,9,11-hexaen-11-yl)-phenylmethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8-imino-17-methylsulfanyl-9,13,16-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,9,11-hexaen-11-yl)-phenylmethanone?
The IUPAC name of (8-imino-17-methylsulfanyl-9,13,16-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,9,11-hexaen-11-yl)-phenylmethanone (CID 137302479) is (8-imino-17-methylsulfanyl-9,13,16-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,9,11-hexaen-11-yl)-phenylmethanone.
What is the SMILES notation for (8-imino-17-methylsulfanyl-9,13,16-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,9,11-hexaen-11-yl)-phenylmethanone?
The canonical SMILES for (8-imino-17-methylsulfanyl-9,13,16-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,9,11-hexaen-11-yl)-phenylmethanone is [H]/N=c1/nc2c(C(=O)c3ccccc3)c3n(c(SC)c-2c2ccccc12)CCN3.
What is the InChIKey of (8-imino-17-methylsulfanyl-9,13,16-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,9,11-hexaen-11-yl)-phenylmethanone?
The InChIKey is PAZMEGZKNRSGQK-BSYVCWPDSA-N. The full InChI is InChI=1S/C22H18N4OS/c1-28-22-16-14-9-5-6-10-15(14)20(23)25-18(16)17(21-24-11-12-26(21)22)19(27)13-7-3-2-4-8-13/h2-10,23-24H,11-12H2,1H3/b23-20+.
What are the key properties of (8-imino-17-methylsulfanyl-9,13,16-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,9,11-hexaen-11-yl)-phenylmethanone?
(8-imino-17-methylsulfanyl-9,13,16-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,9,11-hexaen-11-yl)-phenylmethanone has a molecular weight of 386.48 g/mol, XLogP of 4.00, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (8-imino-17-methylsulfanyl-9,13,16-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,9,11-hexaen-11-yl)-phenylmethanone is sourced from PubChem (CID 137302479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).