2-[[7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carbonyl]amino]acetic acid

C24H18N4O5S — CID 129220521

IUPAC2-[[7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carbonyl]amino]acetic acid
SMILESCc1cc(Oc2ccccc2)ccc1N1C(=O)Nc2c(C(=O)NCC(=O)O)sc3nccc1c23
InChIInChI=1S/C24H18N4O5S/c1-13-11-15(33-14-5-3-2-4-6-14)7-8-16(13)28-17-9-10-25-23-19(17)20(27-24(28)32)21(34-23)22(31)26-12-18(29)30/h2-11H,12H2,1H3,(H,26,31)(H,27,32)(H,29,30)
InChIKeyIBTUBUHTIJKOGG-UHFFFAOYSA-N
MW474.50 g/mol
LogP4.90
Rot. Bonds6

About 2-[[7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carbonyl]amino]acetic acid

2-[[7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carbonyl]amino]acetic acid (PubChem CID 129220521) has the molecular formula C24H18N4O5S and a molecular weight of 474.50 g/mol. Its IUPAC name is 2-[[7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carbonyl]amino]acetic acid
PubChem CID129220521
Molecular FormulaC24H18N4O5S
Molecular Weight474.50 g/mol
Exact Mass474.10
IUPAC Name2-[[7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carbonyl]amino]acetic acid
SMILESCc1cc(Oc2ccccc2)ccc1N1C(=O)Nc2c(C(=O)NCC(=O)O)sc3nccc1c23
InChIInChI=1S/C24H18N4O5S/c1-13-11-15(33-14-5-3-2-4-6-14)7-8-16(13)28-17-9-10-25-23-19(17)20(27-24(28)32)21(34-23)22(31)26-12-18(29)30/h2-11H,12H2,1H3,(H,26,31)(H,27,32)(H,29,30)
InChIKeyIBTUBUHTIJKOGG-UHFFFAOYSA-N
XLogP4.90
TPSA120.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.50
LogP ≤ 54.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[[7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carbonyl]amino]acetic acid with MolForge

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Related Compounds

7-(2-methyl-4-phenoxyphenyl)-N-(2-morpholin-4-ylethyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 129220199
N-[[(1S,2S)-2-(dimethylamino)cyclopentyl]methyl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 163736939
N-[4-(hydroxymethyl)oxan-4-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 129220266
N-[(3R,5R)-5-fluoropiperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 129220462
N-[(1R,3R)-3-[[2-(methylamino)acetyl]amino]cyclopentyl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 130475468
N-[(1S,2R)-2-[[2-(methylamino)acetyl]amino]cyclohexyl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 131973864
N-[(1S,2R)-2-acetamidocyclohexyl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 129233813
N-[(1R,2R)-2-(methylamino)cyclopentyl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 130475470
N-[(1R,2S)-2-acetamidocyclohexyl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 129233567
N-(2-acetamidocyclohexyl)-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 146638849
N-[(1R)-2-aminocyclopentyl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 129233597
7-(2-methyl-4-phenoxyphenyl)-N-[(4S)-2-methylpiperidin-4-yl]-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 129223009

Frequently Asked Questions

What is the IUPAC name of 2-[[7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carbonyl]amino]acetic acid (CID 129220521) is 2-[[7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carbonyl]amino]acetic acid is Cc1cc(Oc2ccccc2)ccc1N1C(=O)Nc2c(C(=O)NCC(=O)O)sc3nccc1c23.
What is the InChIKey of 2-[[7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carbonyl]amino]acetic acid?
The InChIKey is IBTUBUHTIJKOGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N4O5S/c1-13-11-15(33-14-5-3-2-4-6-14)7-8-16(13)28-17-9-10-25-23-19(17)20(27-24(28)32)21(34-23)22(31)26-12-18(29)30/h2-11H,12H2,1H3,(H,26,31)(H,27,32)(H,29,30).
What are the key properties of 2-[[7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carbonyl]amino]acetic acid?
2-[[7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carbonyl]amino]acetic acid has a molecular weight of 474.50 g/mol, XLogP of 4.90, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carbonyl]amino]acetic acid is sourced from PubChem (CID 129220521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).