11-sulfanylidene-10H-phenanthro[9,10-g]pteridin-13-one

C18H10N4OS — CID 12681686

IUPAC11-sulfanylidene-10H-phenanthro[9,10-g]pteridin-13-one
SMILESO=c1[nH]c(=S)[nH]c2nc3c4ccccc4c4ccccc4c3nc12
InChIInChI=1S/C18H10N4OS/c23-17-15-16(21-18(24)22-17)20-14-12-8-4-2-6-10(12)9-5-1-3-7-11(9)13(14)19-15/h1-8H,(H2,20,21,22,23,24)
InChIKeyMRLDGQXEPZQWPA-UHFFFAOYSA-N
MW330.37 g/mol
LogP3.84
Rot. Bonds

About 11-sulfanylidene-10H-phenanthro[9,10-g]pteridin-13-one

11-sulfanylidene-10H-phenanthro[9,10-g]pteridin-13-one (PubChem CID 12681686) has the molecular formula C18H10N4OS and a molecular weight of 330.37 g/mol. Its IUPAC name is 11-sulfanylidene-10H-phenanthro[9,10-g]pteridin-13-one.

Molecular Properties

Compound Name11-sulfanylidene-10H-phenanthro[9,10-g]pteridin-13-one
PubChem CID12681686
Molecular FormulaC18H10N4OS
Molecular Weight330.37 g/mol
Exact Mass330.06
IUPAC Name11-sulfanylidene-10H-phenanthro[9,10-g]pteridin-13-one
SMILESO=c1[nH]c(=S)[nH]c2nc3c4ccccc4c4ccccc4c3nc12
InChIInChI=1S/C18H10N4OS/c23-17-15-16(21-18(24)22-17)20-14-12-8-4-2-6-10(12)9-5-1-3-7-11(9)13(14)19-15/h1-8H,(H2,20,21,22,23,24)
InChIKeyMRLDGQXEPZQWPA-UHFFFAOYSA-N
XLogP3.84
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.37
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

6,7-bis[(E)-2-phenylethenyl]-2-sulfanylidene-1H-pteridin-4-one
CID 139016580
8-amino-2-sulfanylidene-1H-benzo[g]pteridin-4-one
CID 5417965
7,8-dimethyl-2-sulfanylidene-1H-benzo[g]pteridin-4-one
CID 15138714
6-benzyl-2-sulfanylidene-1H-pteridin-4-one
CID 163721374
2-sulfanylidene-6,7-bis(3,4,5-trifluorophenyl)-1H-pteridin-4-one
CID 155173308
1H-benzo[g]pteridine-2,4-dione
CID 5372720
9-methyl-5-sulfanylidene-12-oxa-4,6,8-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1,7,9,13,15,17-hexaene-3,11-dione
CID 134838440
7-amino-5-(1H-indol-3-yl)-2-sulfanylidene-1H-pyrimido[4,5-d]pyrimidin-4-one
CID 172511081
15-sulfanylidene-14,16,18-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),2,4,6,10,12(17)-hexaen-13-one
CID 10755271
20-chloro-15,17,18,22-tetrazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2,4,6,8,10,12,14,16,20-decaen-19-one
CID 134914651
7-(furan-2-yl)-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidin-4-one
CID 171983985
4-oxo-5-phenyl-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidine-7-carboxylic acid
CID 50877113

Frequently Asked Questions

What is the IUPAC name of 11-sulfanylidene-10H-phenanthro[9,10-g]pteridin-13-one?
The IUPAC name of 11-sulfanylidene-10H-phenanthro[9,10-g]pteridin-13-one (CID 12681686) is 11-sulfanylidene-10H-phenanthro[9,10-g]pteridin-13-one.
What is the SMILES notation for 11-sulfanylidene-10H-phenanthro[9,10-g]pteridin-13-one?
The canonical SMILES for 11-sulfanylidene-10H-phenanthro[9,10-g]pteridin-13-one is O=c1[nH]c(=S)[nH]c2nc3c4ccccc4c4ccccc4c3nc12.
What is the InChIKey of 11-sulfanylidene-10H-phenanthro[9,10-g]pteridin-13-one?
The InChIKey is MRLDGQXEPZQWPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10N4OS/c23-17-15-16(21-18(24)22-17)20-14-12-8-4-2-6-10(12)9-5-1-3-7-11(9)13(14)19-15/h1-8H,(H2,20,21,22,23,24).
What are the key properties of 11-sulfanylidene-10H-phenanthro[9,10-g]pteridin-13-one?
11-sulfanylidene-10H-phenanthro[9,10-g]pteridin-13-one has a molecular weight of 330.37 g/mol, XLogP of 3.84, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-sulfanylidene-10H-phenanthro[9,10-g]pteridin-13-one is sourced from PubChem (CID 12681686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).