(10S,15R)-6-chloro-10,13-dimethyl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one

C15H14ClN3OS — CID 71525232

IUPAC(10S,15R)-6-chloro-10,13-dimethyl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one
SMILESC[C@H]1c2[nH]c3c(Cl)cccc3c2C[C@@H]2C(=O)N(C)C(=S)N21
InChIInChI=1S/C15H14ClN3OS/c1-7-12-9(8-4-3-5-10(16)13(8)17-12)6-11-14(20)18(2)15(21)19(7)11/h3-5,7,11,17H,6H2,1-2H3/t7-,11+/m0/s1
InChIKeySUEOLNNJNNEMMC-WRWORJQWSA-N
MW319.82 g/mol
LogP2.87
Rot. Bonds

About (10S,15R)-6-chloro-10,13-dimethyl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one

(10S,15R)-6-chloro-10,13-dimethyl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one (PubChem CID 71525232) has the molecular formula C15H14ClN3OS and a molecular weight of 319.82 g/mol. Its IUPAC name is (10S,15R)-6-chloro-10,13-dimethyl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one.

Molecular Properties

Compound Name(10S,15R)-6-chloro-10,13-dimethyl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one
PubChem CID71525232
Molecular FormulaC15H14ClN3OS
Molecular Weight319.82 g/mol
Exact Mass319.05
IUPAC Name(10S,15R)-6-chloro-10,13-dimethyl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one
SMILESC[C@H]1c2[nH]c3c(Cl)cccc3c2C[C@@H]2C(=O)N(C)C(=S)N21
InChIInChI=1S/C15H14ClN3OS/c1-7-12-9(8-4-3-5-10(16)13(8)17-12)6-11-14(20)18(2)15(21)19(7)11/h3-5,7,11,17H,6H2,1-2H3/t7-,11+/m0/s1
InChIKeySUEOLNNJNNEMMC-WRWORJQWSA-N
XLogP2.87
TPSA39.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.82
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (10S,15R)-6-chloro-10,13-dimethyl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one with MolForge

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Related Compounds

6,9-dimethyl-7-sulfanylidene-6,8,11-triazapentacyclo[10.8.0.02,10.04,8.014,19]icosa-1(20),2(10),12,14,16,18-hexaen-5-one
CID 78098210
(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
(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
(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
ethane;molecular iodine;2,5,6-trimethyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 158954132
(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
(2R,8S)-6-(2-hydroxyethyl)-2-methyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 908428
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
10-methyl-13-(4-methylphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione
CID 25062602
2-methyl-6-(2-phenylethyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 3636044
(2S,8S)-6-[(E)-(4-chlorophenyl)methylideneamino]-2-methyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 175739846

Frequently Asked Questions

What is the IUPAC name of (10S,15R)-6-chloro-10,13-dimethyl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one?
The IUPAC name of (10S,15R)-6-chloro-10,13-dimethyl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one (CID 71525232) is (10S,15R)-6-chloro-10,13-dimethyl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one.
What is the SMILES notation for (10S,15R)-6-chloro-10,13-dimethyl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one?
The canonical SMILES for (10S,15R)-6-chloro-10,13-dimethyl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one is C[C@H]1c2[nH]c3c(Cl)cccc3c2C[C@@H]2C(=O)N(C)C(=S)N21.
What is the InChIKey of (10S,15R)-6-chloro-10,13-dimethyl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one?
The InChIKey is SUEOLNNJNNEMMC-WRWORJQWSA-N. The full InChI is InChI=1S/C15H14ClN3OS/c1-7-12-9(8-4-3-5-10(16)13(8)17-12)6-11-14(20)18(2)15(21)19(7)11/h3-5,7,11,17H,6H2,1-2H3/t7-,11+/m0/s1.
What are the key properties of (10S,15R)-6-chloro-10,13-dimethyl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one?
(10S,15R)-6-chloro-10,13-dimethyl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one has a molecular weight of 319.82 g/mol, XLogP of 2.87, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (10S,15R)-6-chloro-10,13-dimethyl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one is sourced from PubChem (CID 71525232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).