13-(2-methylphenyl)-14-methylsulfanyl-17-thia-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16),14-hexaen-12-one

C22H18N2OS2 — CID 21233608

IUPAC13-(2-methylphenyl)-14-methylsulfanyl-17-thia-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16),14-hexaen-12-one
SMILESCSc1nc2sc3c(c2c(=O)n1-c1ccccc1C)CCc1ccccc1-3
InChIInChI=1S/C22H18N2OS2/c1-13-7-3-6-10-17(13)24-21(25)18-16-12-11-14-8-4-5-9-15(14)19(16)27-20(18)23-22(24)26-2/h3-10H,11-12H2,1-2H3
InChIKeyLTXYMYJIMLSFTH-UHFFFAOYSA-N
MW390.53 g/mol
LogP5.24
Rot. Bonds2

About 13-(2-methylphenyl)-14-methylsulfanyl-17-thia-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16),14-hexaen-12-one

13-(2-methylphenyl)-14-methylsulfanyl-17-thia-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16),14-hexaen-12-one (PubChem CID 21233608) has the molecular formula C22H18N2OS2 and a molecular weight of 390.53 g/mol. Its IUPAC name is 13-(2-methylphenyl)-14-methylsulfanyl-17-thia-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16),14-hexaen-12-one.

Molecular Properties

Compound Name13-(2-methylphenyl)-14-methylsulfanyl-17-thia-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16),14-hexaen-12-one
PubChem CID21233608
Molecular FormulaC22H18N2OS2
Molecular Weight390.53 g/mol
Exact Mass390.09
IUPAC Name13-(2-methylphenyl)-14-methylsulfanyl-17-thia-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16),14-hexaen-12-one
SMILESCSc1nc2sc3c(c2c(=O)n1-c1ccccc1C)CCc1ccccc1-3
InChIInChI=1S/C22H18N2OS2/c1-13-7-3-6-10-17(13)24-21(25)18-16-12-11-14-8-4-5-9-15(14)19(16)27-20(18)23-22(24)26-2/h3-10H,11-12H2,1-2H3
InChIKeyLTXYMYJIMLSFTH-UHFFFAOYSA-N
XLogP5.24
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.53
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 13-(2-methylphenyl)-14-methylsulfanyl-17-thia-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16),14-hexaen-12-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

13-ethyl-14-methylsulfanyl-17-thia-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16),14-hexaen-12-one
CID 846599
3-(2-fluorophenyl)-2-methylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7167597
11-(2-methylphenyl)-10-propan-2-ylsulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 1341200
14-butylsulfanyl-13-cyclohexyl-17-thia-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16),14-hexaen-12-one
CID 3699798
ethyl 2-[(13-cyclohexyl-12-oxo-17-thia-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16),14-hexaen-14-yl)sulfanyl]acetate
CID 2268223
5-[(4-tert-butylphenyl)methylsulfanyl]-4-(2-methylphenyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
CID 4536315
ethyl (2R)-2-[[13-(2-methylprop-2-enyl)-12-oxo-17-thia-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16),14-hexaen-14-yl]sulfanyl]propanoate
CID 1297525
N-methyl-2-[[4-(2-methylphenyl)-3-oxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl]sulfanyl]acetamide
CID 8663370
3-(4-methylphenyl)-2-methylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 767974
2-[[11-(2-methylphenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]-N-(2-methylpropyl)acetamide
CID 2434624
N-(4-methylphenyl)-2-[[3-(2-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 42794251
(2R)-2-[[(7S)-7-methyl-3-(2-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propanamide
CID 2537384

Frequently Asked Questions

What is the IUPAC name of 13-(2-methylphenyl)-14-methylsulfanyl-17-thia-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16),14-hexaen-12-one?
The IUPAC name of 13-(2-methylphenyl)-14-methylsulfanyl-17-thia-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16),14-hexaen-12-one (CID 21233608) is 13-(2-methylphenyl)-14-methylsulfanyl-17-thia-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16),14-hexaen-12-one.
What is the SMILES notation for 13-(2-methylphenyl)-14-methylsulfanyl-17-thia-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16),14-hexaen-12-one?
The canonical SMILES for 13-(2-methylphenyl)-14-methylsulfanyl-17-thia-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16),14-hexaen-12-one is CSc1nc2sc3c(c2c(=O)n1-c1ccccc1C)CCc1ccccc1-3.
What is the InChIKey of 13-(2-methylphenyl)-14-methylsulfanyl-17-thia-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16),14-hexaen-12-one?
The InChIKey is LTXYMYJIMLSFTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2OS2/c1-13-7-3-6-10-17(13)24-21(25)18-16-12-11-14-8-4-5-9-15(14)19(16)27-20(18)23-22(24)26-2/h3-10H,11-12H2,1-2H3.
What are the key properties of 13-(2-methylphenyl)-14-methylsulfanyl-17-thia-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16),14-hexaen-12-one?
13-(2-methylphenyl)-14-methylsulfanyl-17-thia-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16),14-hexaen-12-one has a molecular weight of 390.53 g/mol, XLogP of 5.24, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(2-methylphenyl)-14-methylsulfanyl-17-thia-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16),14-hexaen-12-one is sourced from PubChem (CID 21233608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).