7-(4-chlorophenyl)-5,9,11,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,12-tetraene-4-carboxylic acid

C19H19ClN4O2S — CID 177039831

IUPAC7-(4-chlorophenyl)-5,9,11,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,12-tetraene-4-carboxylic acid
SMILESCC1=NN(C)C2C(C)N=C(c3ccc(Cl)cc3)c3c(sc(C(=O)O)c3C)N12
InChIInChI=1S/C19H19ClN4O2S/c1-9-14-15(12-5-7-13(20)8-6-12)21-10(2)17-23(4)22-11(3)24(17)18(14)27-16(9)19(25)26/h5-8,10,17H,1-4H3,(H,25,26)
InChIKeyUXZZQPRVOFNMHV-UHFFFAOYSA-N
MW402.91 g/mol
LogP4.06
Rot. Bonds2

About 7-(4-chlorophenyl)-5,9,11,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,12-tetraene-4-carboxylic acid

7-(4-chlorophenyl)-5,9,11,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,12-tetraene-4-carboxylic acid (PubChem CID 177039831) has the molecular formula C19H19ClN4O2S and a molecular weight of 402.91 g/mol. Its IUPAC name is 7-(4-chlorophenyl)-5,9,11,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,12-tetraene-4-carboxylic acid.

Molecular Properties

Compound Name7-(4-chlorophenyl)-5,9,11,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,12-tetraene-4-carboxylic acid
PubChem CID177039831
Molecular FormulaC19H19ClN4O2S
Molecular Weight402.91 g/mol
Exact Mass402.09
IUPAC Name7-(4-chlorophenyl)-5,9,11,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,12-tetraene-4-carboxylic acid
SMILESCC1=NN(C)C2C(C)N=C(c3ccc(Cl)cc3)c3c(sc(C(=O)O)c3C)N12
InChIInChI=1S/C19H19ClN4O2S/c1-9-14-15(12-5-7-13(20)8-6-12)21-10(2)17-23(4)22-11(3)24(17)18(14)27-16(9)19(25)26/h5-8,10,17H,1-4H3,(H,25,26)
InChIKeyUXZZQPRVOFNMHV-UHFFFAOYSA-N
XLogP4.06
TPSA68.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.91
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 7-(4-chlorophenyl)-5,9,11,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,12-tetraene-4-carboxylic acid with MolForge

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Related Compounds

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
(9R)-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 121448870
acetaldehyde;7-(4-chlorophenyl)-4,5,11,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,12-tetraene;cyclopropanol
CID 176938175
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
2-methylpropyl 2-[(9S)-4-carbamoyl-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-pentaen-9-yl]acetate
CID 167048829
2-[(9R)-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-pentaen-9-yl]acetamide
CID 124581723
methyl 2-[7-(4-chlorophenyl)-4-[2-[2-[2-[2-[[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-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate
CID 129177539
1-[(9S)-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-pentaen-9-yl]-4-(4-methylpiperazin-1-yl)butan-2-one
CID 159114850
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-pentaen-9-amine
CID 19696132
1-[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-pentaen-9-yl]-3-methylbutan-2-one
CID 78051166
N-[[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-pentaen-9-yl]methyl]-2-(4-methylpiperazin-1-yl)acetamide
CID 54756078
methyl 2-[(9R)-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-pentaen-9-yl]-2-hydroxyacetate
CID 178022771

Frequently Asked Questions

What is the IUPAC name of 7-(4-chlorophenyl)-5,9,11,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,12-tetraene-4-carboxylic acid?
The IUPAC name of 7-(4-chlorophenyl)-5,9,11,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,12-tetraene-4-carboxylic acid (CID 177039831) is 7-(4-chlorophenyl)-5,9,11,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,12-tetraene-4-carboxylic acid.
What is the SMILES notation for 7-(4-chlorophenyl)-5,9,11,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,12-tetraene-4-carboxylic acid?
The canonical SMILES for 7-(4-chlorophenyl)-5,9,11,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,12-tetraene-4-carboxylic acid is CC1=NN(C)C2C(C)N=C(c3ccc(Cl)cc3)c3c(sc(C(=O)O)c3C)N12.
What is the InChIKey of 7-(4-chlorophenyl)-5,9,11,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,12-tetraene-4-carboxylic acid?
The InChIKey is UXZZQPRVOFNMHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN4O2S/c1-9-14-15(12-5-7-13(20)8-6-12)21-10(2)17-23(4)22-11(3)24(17)18(14)27-16(9)19(25)26/h5-8,10,17H,1-4H3,(H,25,26).
What are the key properties of 7-(4-chlorophenyl)-5,9,11,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,12-tetraene-4-carboxylic acid?
7-(4-chlorophenyl)-5,9,11,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,12-tetraene-4-carboxylic acid has a molecular weight of 402.91 g/mol, XLogP of 4.06, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-chlorophenyl)-5,9,11,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,12-tetraene-4-carboxylic acid is sourced from PubChem (CID 177039831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).