17-[(2-chlorophenyl)methyl]-13-methoxy-7-thia-3,9,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),8,11(16),12,14-pentaen-2-one

C21H18ClN3O2S — CID 7709364

IUPAC17-[(2-chlorophenyl)methyl]-13-methoxy-7-thia-3,9,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),8,11(16),12,14-pentaen-2-one
SMILESCOc1ccc2c(c1)c1nc3n(c(=O)c1n2Cc1ccccc1Cl)CCCS3
InChIInChI=1S/C21H18ClN3O2S/c1-27-14-7-8-17-15(11-14)18-19(20(26)24-9-4-10-28-21(24)23-18)25(17)12-13-5-2-3-6-16(13)22/h2-3,5-8,11H,4,9-10,12H2,1H3
InChIKeyQDQDOQZOWFAQPV-UHFFFAOYSA-N
MW411.91 g/mol
LogP4.56
Rot. Bonds3

About 17-[(2-chlorophenyl)methyl]-13-methoxy-7-thia-3,9,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),8,11(16),12,14-pentaen-2-one

17-[(2-chlorophenyl)methyl]-13-methoxy-7-thia-3,9,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),8,11(16),12,14-pentaen-2-one (PubChem CID 7709364) has the molecular formula C21H18ClN3O2S and a molecular weight of 411.91 g/mol. Its IUPAC name is 17-[(2-chlorophenyl)methyl]-13-methoxy-7-thia-3,9,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),8,11(16),12,14-pentaen-2-one.

Molecular Properties

Compound Name17-[(2-chlorophenyl)methyl]-13-methoxy-7-thia-3,9,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),8,11(16),12,14-pentaen-2-one
PubChem CID7709364
Molecular FormulaC21H18ClN3O2S
Molecular Weight411.91 g/mol
Exact Mass411.08
IUPAC Name17-[(2-chlorophenyl)methyl]-13-methoxy-7-thia-3,9,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),8,11(16),12,14-pentaen-2-one
SMILESCOc1ccc2c(c1)c1nc3n(c(=O)c1n2Cc1ccccc1Cl)CCCS3
InChIInChI=1S/C21H18ClN3O2S/c1-27-14-7-8-17-15(11-14)18-19(20(26)24-9-4-10-28-21(24)23-18)25(17)12-13-5-2-3-6-16(13)22/h2-3,5-8,11H,4,9-10,12H2,1H3
InChIKeyQDQDOQZOWFAQPV-UHFFFAOYSA-N
XLogP4.56
TPSA49.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.91
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 17-[(2-chlorophenyl)methyl]-13-methoxy-7-thia-3,9,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),8,11(16),12,14-pentaen-2-one with MolForge

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Related Compounds

17-[(2-chlorophenyl)methyl]-7-thia-3,9,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),8,11,13,15-pentaen-2-one
CID 7693957
8-[(3-fluorophenyl)methyl]-4-methoxy-14-thia-8,11,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5,15-pentaen-10-one
CID 7708870
N-cyclopentyl-2-(13-methoxy-2-oxo-7-thia-3,9,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),8,11(16),12,14-pentaen-17-yl)acetamide
CID 7708971
17-benzyl-7-thia-3,9,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),8,11,13,15-pentaen-2-one
CID 7694005
8-[(2-chloro-4-fluorophenyl)methyl]-14-thia-8,11,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,15-pentaen-10-one
CID 7694120
N-[(2S)-butan-2-yl]-2-(4-methoxy-10-oxo-14-thia-8,11,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5,15-pentaen-8-yl)acetamide
CID 7692924
8-hydroxy-7-[(4-methoxyphenyl)methyl]-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazin-6-one
CID 135403102
2-(4-methyl-10-oxo-14-thia-8,11,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5,15-pentaen-8-yl)acetamide
CID 7708947
2-[(2-chlorophenyl)methyl]-6-(4-methoxyphenyl)-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione
CID 4885644
2-(13-fluoro-2-oxo-7-thia-3,9,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),8,11(16),12,14-pentaen-17-yl)-N-(furan-2-ylmethyl)acetamide
CID 7692932
3-[(4-fluoro-10-oxo-14-thia-8,11,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5,15-pentaen-8-yl)methyl]benzonitrile
CID 7692806
1-[(2-chlorophenyl)methyl]-8-methoxy-5-methyl-3-(4-methylphenyl)pyrimido[5,4-b]indole-2,4-dione
CID 20914504

Frequently Asked Questions

What is the IUPAC name of 17-[(2-chlorophenyl)methyl]-13-methoxy-7-thia-3,9,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),8,11(16),12,14-pentaen-2-one?
The IUPAC name of 17-[(2-chlorophenyl)methyl]-13-methoxy-7-thia-3,9,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),8,11(16),12,14-pentaen-2-one (CID 7709364) is 17-[(2-chlorophenyl)methyl]-13-methoxy-7-thia-3,9,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),8,11(16),12,14-pentaen-2-one.
What is the SMILES notation for 17-[(2-chlorophenyl)methyl]-13-methoxy-7-thia-3,9,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),8,11(16),12,14-pentaen-2-one?
The canonical SMILES for 17-[(2-chlorophenyl)methyl]-13-methoxy-7-thia-3,9,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),8,11(16),12,14-pentaen-2-one is COc1ccc2c(c1)c1nc3n(c(=O)c1n2Cc1ccccc1Cl)CCCS3.
What is the InChIKey of 17-[(2-chlorophenyl)methyl]-13-methoxy-7-thia-3,9,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),8,11(16),12,14-pentaen-2-one?
The InChIKey is QDQDOQZOWFAQPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3O2S/c1-27-14-7-8-17-15(11-14)18-19(20(26)24-9-4-10-28-21(24)23-18)25(17)12-13-5-2-3-6-16(13)22/h2-3,5-8,11H,4,9-10,12H2,1H3.
What are the key properties of 17-[(2-chlorophenyl)methyl]-13-methoxy-7-thia-3,9,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),8,11(16),12,14-pentaen-2-one?
17-[(2-chlorophenyl)methyl]-13-methoxy-7-thia-3,9,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),8,11(16),12,14-pentaen-2-one has a molecular weight of 411.91 g/mol, XLogP of 4.56, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 17-[(2-chlorophenyl)methyl]-13-methoxy-7-thia-3,9,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),8,11(16),12,14-pentaen-2-one is sourced from PubChem (CID 7709364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).