(15S)-10,10-dimethyl-13-phenyl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one

C21H19N3OS — CID 101367999

IUPAC(15S)-10,10-dimethyl-13-phenyl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one
SMILESCC1(C)c2[nH]c3ccccc3c2C[C@H]2C(=O)N(c3ccccc3)C(=S)N21
InChIInChI=1S/C21H19N3OS/c1-21(2)18-15(14-10-6-7-11-16(14)22-18)12-17-19(25)23(20(26)24(17)21)13-8-4-3-5-9-13/h3-11,17,22H,12H2,1-2H3/t17-/m0/s1
InChIKeyFXOWQYFLLVTFQP-KRWDZBQOSA-N
MW361.47 g/mol
LogP3.96
Rot. Bonds1

About (15S)-10,10-dimethyl-13-phenyl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one

(15S)-10,10-dimethyl-13-phenyl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one (PubChem CID 101367999) has the molecular formula C21H19N3OS and a molecular weight of 361.47 g/mol. Its IUPAC name is (15S)-10,10-dimethyl-13-phenyl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one.

Molecular Properties

Compound Name(15S)-10,10-dimethyl-13-phenyl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one
PubChem CID101367999
Molecular FormulaC21H19N3OS
Molecular Weight361.47 g/mol
Exact Mass361.12
IUPAC Name(15S)-10,10-dimethyl-13-phenyl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one
SMILESCC1(C)c2[nH]c3ccccc3c2C[C@H]2C(=O)N(c3ccccc3)C(=S)N21
InChIInChI=1S/C21H19N3OS/c1-21(2)18-15(14-10-6-7-11-16(14)22-18)12-17-19(25)23(20(26)24(17)21)13-8-4-3-5-9-13/h3-11,17,22H,12H2,1-2H3/t17-/m0/s1
InChIKeyFXOWQYFLLVTFQP-KRWDZBQOSA-N
XLogP3.96
TPSA39.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (15S)-10,10-dimethyl-13-phenyl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one with MolForge

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Related Compounds

13-(4-methoxyphenyl)-10,10-dimethyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione
CID 3777492
(8R)-2,2,6-trimethyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 92509201
(10S,15R)-10-methyl-13-phenyl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one
CID 905080
(15R)-13-phenyl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one
CID 904562
10-(hydroxymethyl)-13-phenyl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one
CID 25061294
methyl 2-(10,10-dimethyl-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl)acetate
CID 3560052
(15S)-10,10-dimethyl-13-[(4-methylphenyl)methyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione
CID 24747189
(10S,15R)-13-(4-chlorophenyl)-10-methyl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one
CID 51391755
2,2-dimethyl-6-[(3-methylphenyl)methylideneamino]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 3842135
6-[3-(diethylamino)propyl]-2,2-dimethyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 3698456
methyl 4-[(2,2-dimethyl-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl)iminomethyl]benzoate
CID 3792530
13-[2-(3,4-dimethoxyphenyl)ethyl]-10,10-dimethyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione
CID 3815400

Frequently Asked Questions

What is the IUPAC name of (15S)-10,10-dimethyl-13-phenyl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one?
The IUPAC name of (15S)-10,10-dimethyl-13-phenyl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one (CID 101367999) is (15S)-10,10-dimethyl-13-phenyl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one.
What is the SMILES notation for (15S)-10,10-dimethyl-13-phenyl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one?
The canonical SMILES for (15S)-10,10-dimethyl-13-phenyl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one is CC1(C)c2[nH]c3ccccc3c2C[C@H]2C(=O)N(c3ccccc3)C(=S)N21.
What is the InChIKey of (15S)-10,10-dimethyl-13-phenyl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one?
The InChIKey is FXOWQYFLLVTFQP-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H19N3OS/c1-21(2)18-15(14-10-6-7-11-16(14)22-18)12-17-19(25)23(20(26)24(17)21)13-8-4-3-5-9-13/h3-11,17,22H,12H2,1-2H3/t17-/m0/s1.
What are the key properties of (15S)-10,10-dimethyl-13-phenyl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one?
(15S)-10,10-dimethyl-13-phenyl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one has a molecular weight of 361.47 g/mol, XLogP of 3.96, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (15S)-10,10-dimethyl-13-phenyl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one is sourced from PubChem (CID 101367999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).