7-(4-chlorophenyl)-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-4-carboxylic acid;N-propan-2-ylacetamide

C22H24ClN5O3S — CID 156823857

IUPAC7-(4-chlorophenyl)-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-4-carboxylic acid;N-propan-2-ylacetamide
SMILESCC(=O)NC(C)C.Cc1c(C(=O)O)sc2c1C(c1ccc(Cl)cc1)=NCc1nnc(C)n1-2
InChIInChI=1S/C17H13ClN4O2S.C5H11NO/c1-8-13-14(10-3-5-11(18)6-4-10)19-7-12-21-20-9(2)22(12)16(13)25-15(8)17(23)24;1-4(2)6-5(3)7/h3-6H,7H2,1-2H3,(H,23,24);4H,1-3H3,(H,6,7)
InChIKeyJHIWYPLWIRYLBO-UHFFFAOYSA-N
MW473.99 g/mol
LogP4.18
Rot. Bonds3

About 7-(4-chlorophenyl)-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-4-carboxylic acid;N-propan-2-ylacetamide

7-(4-chlorophenyl)-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-4-carboxylic acid;N-propan-2-ylacetamide (PubChem CID 156823857) has the molecular formula C22H24ClN5O3S and a molecular weight of 473.99 g/mol. Its IUPAC name is 7-(4-chlorophenyl)-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-4-carboxylic acid;N-propan-2-ylacetamide.

Molecular Properties

Compound Name7-(4-chlorophenyl)-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-4-carboxylic acid;N-propan-2-ylacetamide
PubChem CID156823857
Molecular FormulaC22H24ClN5O3S
Molecular Weight473.99 g/mol
Exact Mass473.13
IUPAC Name7-(4-chlorophenyl)-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-4-carboxylic acid;N-propan-2-ylacetamide
SMILESCC(=O)NC(C)C.Cc1c(C(=O)O)sc2c1C(c1ccc(Cl)cc1)=NCc1nnc(C)n1-2
InChIInChI=1S/C17H13ClN4O2S.C5H11NO/c1-8-13-14(10-3-5-11(18)6-4-10)19-7-12-21-20-9(2)22(12)16(13)25-15(8)17(23)24;1-4(2)6-5(3)7/h3-6H,7H2,1-2H3,(H,23,24);4H,1-3H3,(H,6,7)
InChIKeyJHIWYPLWIRYLBO-UHFFFAOYSA-N
XLogP4.18
TPSA109.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.99
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 7-(4-chlorophenyl)-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-4-carboxylic acid;N-propan-2-ylacetamide with MolForge

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Related Compounds

N-[2-[2-[2-[2-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-7-(4-chlorophenyl)-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-4-carboxamide
CID 129177534
7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
CID 19696133
7-(4-chlorophenyl)-5,13-dimethyl-N-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-4-carboxamide
CID 145320281
7-(4-chlorophenyl)-4-ethyl-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
CID 144546976
acetaldehyde;7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene;ethane;N-methylmethanamine
CID 144853678
7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene;(2,5-dioxopyrrolidin-1-yl) acetate
CID 142573252
ethane;propan-2-one;4,5,13-trimethyl-7-phenyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
CID 145262025
tert-butyl N-[2-[2-(2-acetamidoethoxy)ethoxy]ethyl]carbamate;7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
CID 172597745
tert-butyl acetate;4,5,13-trimethyl-7-(4-propan-2-ylphenyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
CID 144853771
4,5,13-trimethyl-7-phenyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
CID 67755663
7-(4-chlorophenyl)-5,13-dimethyl-4-[2-(1-methylpyrrol-2-yl)ethynyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
CID 159878622
7-(4-chlorophenyl)-9-(2-methoxy-2-oxoethyl)-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-4-carboxylic acid
CID 77293347

Frequently Asked Questions

What is the IUPAC name of 7-(4-chlorophenyl)-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-4-carboxylic acid;N-propan-2-ylacetamide?
The IUPAC name of 7-(4-chlorophenyl)-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-4-carboxylic acid;N-propan-2-ylacetamide (CID 156823857) is 7-(4-chlorophenyl)-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-4-carboxylic acid;N-propan-2-ylacetamide.
What is the SMILES notation for 7-(4-chlorophenyl)-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-4-carboxylic acid;N-propan-2-ylacetamide?
The canonical SMILES for 7-(4-chlorophenyl)-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-4-carboxylic acid;N-propan-2-ylacetamide is CC(=O)NC(C)C.Cc1c(C(=O)O)sc2c1C(c1ccc(Cl)cc1)=NCc1nnc(C)n1-2.
What is the InChIKey of 7-(4-chlorophenyl)-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-4-carboxylic acid;N-propan-2-ylacetamide?
The InChIKey is JHIWYPLWIRYLBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN4O2S.C5H11NO/c1-8-13-14(10-3-5-11(18)6-4-10)19-7-12-21-20-9(2)22(12)16(13)25-15(8)17(23)24;1-4(2)6-5(3)7/h3-6H,7H2,1-2H3,(H,23,24);4H,1-3H3,(H,6,7).
What are the key properties of 7-(4-chlorophenyl)-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-4-carboxylic acid;N-propan-2-ylacetamide?
7-(4-chlorophenyl)-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-4-carboxylic acid;N-propan-2-ylacetamide has a molecular weight of 473.99 g/mol, XLogP of 4.18, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-chlorophenyl)-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-4-carboxylic acid;N-propan-2-ylacetamide is sourced from PubChem (CID 156823857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).