(10S,15R)-10-(4-hydroxy-3-methoxyphenyl)-13-methyl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one

C21H19N3O3S — CID 30105756

IUPAC(10S,15R)-10-(4-hydroxy-3-methoxyphenyl)-13-methyl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one
SMILESCOc1cc([C@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(C)C(=S)N23)ccc1O
InChIInChI=1S/C21H19N3O3S/c1-23-20(26)15-10-13-12-5-3-4-6-14(12)22-18(13)19(24(15)21(23)28)11-7-8-16(25)17(9-11)27-2/h3-9,15,19,22,25H,10H2,1-2H3/t15-,19+/m1/s1
InChIKeyGVCLBNUGPADGCM-BEFAXECRSA-N
MW393.47 g/mol
LogP2.96
Rot. Bonds2

About (10S,15R)-10-(4-hydroxy-3-methoxyphenyl)-13-methyl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one

(10S,15R)-10-(4-hydroxy-3-methoxyphenyl)-13-methyl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one (PubChem CID 30105756) has the molecular formula C21H19N3O3S and a molecular weight of 393.47 g/mol. Its IUPAC name is (10S,15R)-10-(4-hydroxy-3-methoxyphenyl)-13-methyl-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(10S,15R)-10-(4-hydroxy-3-methoxyphenyl)-13-methyl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one
PubChem CID30105756
Molecular FormulaC21H19N3O3S
Molecular Weight393.47 g/mol
Exact Mass393.11
IUPAC Name(10S,15R)-10-(4-hydroxy-3-methoxyphenyl)-13-methyl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one
SMILESCOc1cc([C@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(C)C(=S)N23)ccc1O
InChIInChI=1S/C21H19N3O3S/c1-23-20(26)15-10-13-12-5-3-4-6-14(12)22-18(13)19(24(15)21(23)28)11-7-8-16(25)17(9-11)27-2/h3-9,15,19,22,25H,10H2,1-2H3/t15-,19+/m1/s1
InChIKeyGVCLBNUGPADGCM-BEFAXECRSA-N
XLogP2.96
TPSA68.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(10R,15S)-10-(4-fluorophenyl)-13-methyl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one
CID 6962276
(10S,15S)-10-(4-fluorophenyl)-13-methyl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one
CID 6962277
2-(3,4-dimethoxyphenyl)-6-(3-hydroxypropyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 3803014
(10S,15R)-13-butyl-10-(3,4-dimethoxyphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione
CID 31196457
(10R,15S)-10-(4-chlorophenyl)-13-(2-methoxyphenyl)-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one
CID 41301717
10-(3,5-dimethoxyphenyl)-5-fluoro-13-methyl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one
CID 73029010
(8R)-6-(3-hydroxypropyl)-2-(3,4,5-trimethoxyphenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 44714867
13-methyl-10-phenyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione
CID 14661547
(1S,3S)-2-butyl-1-(4-hydroxy-3-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid
CID 146036448
(10R,15S)-13-butyl-10-(3,4,5-trimethoxyphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione
CID 30105824
(10S,15S)-13-butyl-10-(3,4,5-trimethoxyphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione
CID 30105829
(1R,3S)-1-(4-hydroxy-3-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid
CID 53230812

Frequently Asked Questions

What is the IUPAC name of (10S,15R)-10-(4-hydroxy-3-methoxyphenyl)-13-methyl-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 (10S,15R)-10-(4-hydroxy-3-methoxyphenyl)-13-methyl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one (CID 30105756) is (10S,15R)-10-(4-hydroxy-3-methoxyphenyl)-13-methyl-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 (10S,15R)-10-(4-hydroxy-3-methoxyphenyl)-13-methyl-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 (10S,15R)-10-(4-hydroxy-3-methoxyphenyl)-13-methyl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one is COc1cc([C@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(C)C(=S)N23)ccc1O.
What is the InChIKey of (10S,15R)-10-(4-hydroxy-3-methoxyphenyl)-13-methyl-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 GVCLBNUGPADGCM-BEFAXECRSA-N. The full InChI is InChI=1S/C21H19N3O3S/c1-23-20(26)15-10-13-12-5-3-4-6-14(12)22-18(13)19(24(15)21(23)28)11-7-8-16(25)17(9-11)27-2/h3-9,15,19,22,25H,10H2,1-2H3/t15-,19+/m1/s1.
What are the key properties of (10S,15R)-10-(4-hydroxy-3-methoxyphenyl)-13-methyl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one?
(10S,15R)-10-(4-hydroxy-3-methoxyphenyl)-13-methyl-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 393.47 g/mol, XLogP of 2.96, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (10S,15R)-10-(4-hydroxy-3-methoxyphenyl)-13-methyl-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 30105756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).