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

C20H17N3OS — CID 7694005

IUPAC17-benzyl-7-thia-3,9,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),8,11,13,15-pentaen-2-one
SMILESO=c1c2c(nc3n1CCCS3)c1ccccc1n2Cc1ccccc1
InChIInChI=1S/C20H17N3OS/c24-19-18-17(21-20-22(19)11-6-12-25-20)15-9-4-5-10-16(15)23(18)13-14-7-2-1-3-8-14/h1-5,7-10H,6,11-13H2
InChIKeyCLVVLLBSUXRRIB-UHFFFAOYSA-N
MW347.44 g/mol
LogP3.90
Rot. Bonds2

About 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

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 (PubChem CID 7694005) has the molecular formula C20H17N3OS and a molecular weight of 347.44 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name17-benzyl-7-thia-3,9,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),8,11,13,15-pentaen-2-one
PubChem CID7694005
Molecular FormulaC20H17N3OS
Molecular Weight347.44 g/mol
Exact Mass347.11
IUPAC Name17-benzyl-7-thia-3,9,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),8,11,13,15-pentaen-2-one
SMILESO=c1c2c(nc3n1CCCS3)c1ccccc1n2Cc1ccccc1
InChIInChI=1S/C20H17N3OS/c24-19-18-17(21-20-22(19)11-6-12-25-20)15-9-4-5-10-16(15)23(18)13-14-7-2-1-3-8-14/h1-5,7-10H,6,11-13H2
InChIKeyCLVVLLBSUXRRIB-UHFFFAOYSA-N
XLogP3.90
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 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 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

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
2-(2-oxo-7-thia-3,9,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),8,11,13,15-pentaen-17-yl)-N-[(2S)-4-phenylbutan-2-yl]acetamide
CID 40902235
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-benzyl-2-(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)acetamide
CID 7708758
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
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
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
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
3-benzyl-2-pyrrolidin-1-ylquinazolin-4-one
CID 126457829
ethyl 5-benzyl-4-(hydroxymethyl)pyrimido[5,4-b]indole-2-carboxylate
CID 134840109
1-benzyl-3,1-benzoxazine-2,4-dione
CID 520756
5-benzyl-10-methylphenanthridin-6-one
CID 71505961

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=c1c2c(nc3n1CCCS3)c1ccccc1n2Cc1ccccc1.
What is the InChIKey of 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?
The InChIKey is CLVVLLBSUXRRIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3OS/c24-19-18-17(21-20-22(19)11-6-12-25-20)15-9-4-5-10-16(15)23(18)13-14-7-2-1-3-8-14/h1-5,7-10H,6,11-13H2.
What are the key properties of 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?
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 has a molecular weight of 347.44 g/mol, XLogP of 3.90, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 7694005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).