7-(4-chlorophenyl)-3-(1,3-dioxolan-2-ylmethylsulfanyl)-13-methyl-16-thia-2,4,5,7,13-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one

C21H20ClN5O3S2 — CID 3787585

IUPAC7-(4-chlorophenyl)-3-(1,3-dioxolan-2-ylmethylsulfanyl)-13-methyl-16-thia-2,4,5,7,13-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one
SMILESCN1CCc2c(sc3c2c(=O)n(-c2ccc(Cl)cc2)c2nnc(SCC4OCCO4)n32)C1
InChIInChI=1S/C21H20ClN5O3S2/c1-25-7-6-14-15(10-25)32-19-17(14)18(28)26(13-4-2-12(22)3-5-13)20-23-24-21(27(19)20)31-11-16-29-8-9-30-16/h2-5,16H,6-11H2,1H3
InChIKeyGJJDYMOVPXWJPG-UHFFFAOYSA-N
MW490.01 g/mol
LogP3.20
Rot. Bonds4

About 7-(4-chlorophenyl)-3-(1,3-dioxolan-2-ylmethylsulfanyl)-13-methyl-16-thia-2,4,5,7,13-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one

7-(4-chlorophenyl)-3-(1,3-dioxolan-2-ylmethylsulfanyl)-13-methyl-16-thia-2,4,5,7,13-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one (PubChem CID 3787585) has the molecular formula C21H20ClN5O3S2 and a molecular weight of 490.01 g/mol. Its IUPAC name is 7-(4-chlorophenyl)-3-(1,3-dioxolan-2-ylmethylsulfanyl)-13-methyl-16-thia-2,4,5,7,13-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one.

Molecular Properties

Compound Name7-(4-chlorophenyl)-3-(1,3-dioxolan-2-ylmethylsulfanyl)-13-methyl-16-thia-2,4,5,7,13-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one
PubChem CID3787585
Molecular FormulaC21H20ClN5O3S2
Molecular Weight490.01 g/mol
Exact Mass489.07
IUPAC Name7-(4-chlorophenyl)-3-(1,3-dioxolan-2-ylmethylsulfanyl)-13-methyl-16-thia-2,4,5,7,13-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one
SMILESCN1CCc2c(sc3c2c(=O)n(-c2ccc(Cl)cc2)c2nnc(SCC4OCCO4)n32)C1
InChIInChI=1S/C21H20ClN5O3S2/c1-25-7-6-14-15(10-25)32-19-17(14)18(28)26(13-4-2-12(22)3-5-13)20-23-24-21(27(19)20)31-11-16-29-8-9-30-16/h2-5,16H,6-11H2,1H3
InChIKeyGJJDYMOVPXWJPG-UHFFFAOYSA-N
XLogP3.20
TPSA73.89 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.01
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 7-(4-chlorophenyl)-3-(1,3-dioxolan-2-ylmethylsulfanyl)-13-methyl-16-thia-2,4,5,7,13-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one with MolForge

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Related Compounds

2-[[7-(4-chlorophenyl)-13-methyl-8-oxo-16-thia-2,4,5,7,13-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-3-yl]sulfanyl]acetamide
CID 2044412
7-(4-chlorophenyl)-3-(2-methoxyethylsulfanyl)-13-methyl-16-thia-2,4,5,7,13-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one
CID 2025472
ethyl 2-[[7-(4-chlorophenyl)-13-methyl-8-oxo-16-thia-2,4,5,7,13-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-3-yl]sulfanyl]-3-oxobutanoate
CID 3813008
3-benzylsulfanyl-7-(3-chlorophenyl)-13-methyl-16-thia-2,4,5,7,13-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one
CID 2012673
4-(3-chlorophenyl)-5-(1,3-dioxolan-2-ylmethylsulfanyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 3875737
7-(3-chlorophenyl)-13-methyl-3-(2-phenoxyethylsulfanyl)-16-thia-2,4,5,7,13-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one
CID 3965730
7-(3-chlorophenyl)-3,13-dimethyl-16-thia-2,4,5,7,13-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one
CID 2015289
(12S)-7-(4-chlorophenyl)-12-methyl-3-(3-methylbutylsulfanyl)-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one
CID 2041413
4-(4-chlorophenyl)-11-methyl-5-(3-methylbutylsulfanyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 2020989
3-ethylsulfanyl-13-methyl-7-phenyl-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one
CID 3560530
3-amino-7-(4-chlorophenyl)-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one
CID 44512694
3-[(3,4-dichlorophenyl)methylsulfanyl]-13-methyl-7-phenyl-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one
CID 3821503

Frequently Asked Questions

What is the IUPAC name of 7-(4-chlorophenyl)-3-(1,3-dioxolan-2-ylmethylsulfanyl)-13-methyl-16-thia-2,4,5,7,13-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one?
The IUPAC name of 7-(4-chlorophenyl)-3-(1,3-dioxolan-2-ylmethylsulfanyl)-13-methyl-16-thia-2,4,5,7,13-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one (CID 3787585) is 7-(4-chlorophenyl)-3-(1,3-dioxolan-2-ylmethylsulfanyl)-13-methyl-16-thia-2,4,5,7,13-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one.
What is the SMILES notation for 7-(4-chlorophenyl)-3-(1,3-dioxolan-2-ylmethylsulfanyl)-13-methyl-16-thia-2,4,5,7,13-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one?
The canonical SMILES for 7-(4-chlorophenyl)-3-(1,3-dioxolan-2-ylmethylsulfanyl)-13-methyl-16-thia-2,4,5,7,13-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one is CN1CCc2c(sc3c2c(=O)n(-c2ccc(Cl)cc2)c2nnc(SCC4OCCO4)n32)C1.
What is the InChIKey of 7-(4-chlorophenyl)-3-(1,3-dioxolan-2-ylmethylsulfanyl)-13-methyl-16-thia-2,4,5,7,13-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one?
The InChIKey is GJJDYMOVPXWJPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN5O3S2/c1-25-7-6-14-15(10-25)32-19-17(14)18(28)26(13-4-2-12(22)3-5-13)20-23-24-21(27(19)20)31-11-16-29-8-9-30-16/h2-5,16H,6-11H2,1H3.
What are the key properties of 7-(4-chlorophenyl)-3-(1,3-dioxolan-2-ylmethylsulfanyl)-13-methyl-16-thia-2,4,5,7,13-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one?
7-(4-chlorophenyl)-3-(1,3-dioxolan-2-ylmethylsulfanyl)-13-methyl-16-thia-2,4,5,7,13-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one has a molecular weight of 490.01 g/mol, XLogP of 3.20, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-chlorophenyl)-3-(1,3-dioxolan-2-ylmethylsulfanyl)-13-methyl-16-thia-2,4,5,7,13-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one is sourced from PubChem (CID 3787585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).