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

C20H16ClN3OS — CID 7693957

IUPAC17-[(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
SMILESO=c1c2c(nc3n1CCCS3)c1ccccc1n2Cc1ccccc1Cl
InChIInChI=1S/C20H16ClN3OS/c21-15-8-3-1-6-13(15)12-24-16-9-4-2-7-14(16)17-18(24)19(25)23-10-5-11-26-20(23)22-17/h1-4,6-9H,5,10-12H2
InChIKeyOMUIQMXCOGLHHM-UHFFFAOYSA-N
MW381.89 g/mol
LogP4.55
Rot. Bonds2

About 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

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 (PubChem CID 7693957) has the molecular formula C20H16ClN3OS and a molecular weight of 381.89 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name17-[(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
PubChem CID7693957
Molecular FormulaC20H16ClN3OS
Molecular Weight381.89 g/mol
Exact Mass381.07
IUPAC Name17-[(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
SMILESO=c1c2c(nc3n1CCCS3)c1ccccc1n2Cc1ccccc1Cl
InChIInChI=1S/C20H16ClN3OS/c21-15-8-3-1-6-13(15)12-24-16-9-4-2-7-14(16)17-18(24)19(25)23-10-5-11-26-20(23)22-17/h1-4,6-9H,5,10-12H2
InChIKeyOMUIQMXCOGLHHM-UHFFFAOYSA-N
XLogP4.55
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.89
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=c1c2c(nc3n1CCCS3)c1ccccc1n2Cc1ccccc1Cl.
What is the InChIKey of 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?
The InChIKey is OMUIQMXCOGLHHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN3OS/c21-15-8-3-1-6-13(15)12-24-16-9-4-2-7-14(16)17-18(24)19(25)23-10-5-11-26-20(23)22-17/h1-4,6-9H,5,10-12H2.
What are the key properties of 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?
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 has a molecular weight of 381.89 g/mol, XLogP of 4.55, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 7693957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).