3-(4-cyano-2-methylphenyl)-3-[3-[(4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]-4-methylphenyl]propanoic acid

C28H29N3O5S — CID 122653388

IUPAC3-(4-cyano-2-methylphenyl)-3-[3-[(4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]-4-methylphenyl]propanoic acid
SMILESCCC1CN(Cc2cc(C(CC(=O)O)c3ccc(C#N)cc3C)ccc2C)S(=O)(=O)c2cccnc2O1
InChIInChI=1S/C28H29N3O5S/c1-4-23-17-31(37(34,35)26-6-5-11-30-28(26)36-23)16-22-13-21(9-7-18(22)2)25(14-27(32)33)24-10-8-20(15-29)12-19(24)3/h5-13,23,25H,4,14,16-17H2,1-3H3,(H,32,33)
InChIKeyZSYJPILCQQZFGC-UHFFFAOYSA-N
MW519.62 g/mol
LogP4.54
Rot. Bonds7

About 3-(4-cyano-2-methylphenyl)-3-[3-[(4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]-4-methylphenyl]propanoic acid

3-(4-cyano-2-methylphenyl)-3-[3-[(4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]-4-methylphenyl]propanoic acid (PubChem CID 122653388) has the molecular formula C28H29N3O5S and a molecular weight of 519.62 g/mol. Its IUPAC name is 3-(4-cyano-2-methylphenyl)-3-[3-[(4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]-4-methylphenyl]propanoic acid.

Molecular Properties

Compound Name3-(4-cyano-2-methylphenyl)-3-[3-[(4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]-4-methylphenyl]propanoic acid
PubChem CID122653388
Molecular FormulaC28H29N3O5S
Molecular Weight519.62 g/mol
Exact Mass519.18
IUPAC Name3-(4-cyano-2-methylphenyl)-3-[3-[(4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]-4-methylphenyl]propanoic acid
SMILESCCC1CN(Cc2cc(C(CC(=O)O)c3ccc(C#N)cc3C)ccc2C)S(=O)(=O)c2cccnc2O1
InChIInChI=1S/C28H29N3O5S/c1-4-23-17-31(37(34,35)26-6-5-11-30-28(26)36-23)16-22-13-21(9-7-18(22)2)25(14-27(32)33)24-10-8-20(15-29)12-19(24)3/h5-13,23,25H,4,14,16-17H2,1-3H3,(H,32,33)
InChIKeyZSYJPILCQQZFGC-UHFFFAOYSA-N
XLogP4.54
TPSA120.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.62
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-(4-cyano-2-methylphenyl)-3-[3-[(4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]-4-methylphenyl]propanoic acid with MolForge

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Related Compounds

US10144731, Example 161
CID 118169812
US10144731, Example 81
CID 118170726
US10144731, Example 169
CID 118170785
US10144731, Example 225
CID 118188834
US10144731, Example 84
CID 122653429
US10144731, Example 151
CID 122660638
US10272095, Example 59
CID 124140978
5-ethyl-8-fluoro-2-[(6-phenoxy-3-pyridinyl)sulfonyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 58955008
8-fluoro-5-methyl-2-[(6-phenoxy-3-pyridinyl)sulfonyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 58955033
2-[[6-(4-ethoxyphenoxy)-3-pyridinyl]sulfonyl]-8-fluoro-5-methyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 58955043
3-[1-(2,2-difluoroethanimidoyl)-2-imino-3-methyl-4-pyridinyl]-3-[3-[(1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl)methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid
CID 146412961
3-[4-cyano-3-[(8-methyl-1-oxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl)methyl]phenyl]-3-[2-imino-3-methyl-1-(2,2,2-trifluoroethanimidoyl)-4-pyridinyl]propanoic acid
CID 146413372

Frequently Asked Questions

What is the IUPAC name of 3-(4-cyano-2-methylphenyl)-3-[3-[(4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]-4-methylphenyl]propanoic acid?
The IUPAC name of 3-(4-cyano-2-methylphenyl)-3-[3-[(4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]-4-methylphenyl]propanoic acid (CID 122653388) is 3-(4-cyano-2-methylphenyl)-3-[3-[(4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]-4-methylphenyl]propanoic acid.
What is the SMILES notation for 3-(4-cyano-2-methylphenyl)-3-[3-[(4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]-4-methylphenyl]propanoic acid?
The canonical SMILES for 3-(4-cyano-2-methylphenyl)-3-[3-[(4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]-4-methylphenyl]propanoic acid is CCC1CN(Cc2cc(C(CC(=O)O)c3ccc(C#N)cc3C)ccc2C)S(=O)(=O)c2cccnc2O1.
What is the InChIKey of 3-(4-cyano-2-methylphenyl)-3-[3-[(4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]-4-methylphenyl]propanoic acid?
The InChIKey is ZSYJPILCQQZFGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O5S/c1-4-23-17-31(37(34,35)26-6-5-11-30-28(26)36-23)16-22-13-21(9-7-18(22)2)25(14-27(32)33)24-10-8-20(15-29)12-19(24)3/h5-13,23,25H,4,14,16-17H2,1-3H3,(H,32,33).
What are the key properties of 3-(4-cyano-2-methylphenyl)-3-[3-[(4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]-4-methylphenyl]propanoic acid?
3-(4-cyano-2-methylphenyl)-3-[3-[(4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]-4-methylphenyl]propanoic acid has a molecular weight of 519.62 g/mol, XLogP of 4.54, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-cyano-2-methylphenyl)-3-[3-[(4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]-4-methylphenyl]propanoic acid is sourced from PubChem (CID 122653388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).