3-[[[3-(2,4-difluorophenyl)phenyl]-[(6S)-4-methyl-5,7-dioxothieno[3,2-b]pyridin-6-yl]carbamoyl]amino]propanoic acid

C24H19F2N3O5S — CID 175006248

IUPAC3-[[[3-(2,4-difluorophenyl)phenyl]-[(6S)-4-methyl-5,7-dioxothieno[3,2-b]pyridin-6-yl]carbamoyl]amino]propanoic acid
SMILESCN1C(=O)[C@@H](N(C(=O)NCCC(=O)O)c2cccc(-c3ccc(F)cc3F)c2)C(=O)c2sccc21
InChIInChI=1S/C24H19F2N3O5S/c1-28-18-8-10-35-22(18)21(32)20(23(28)33)29(24(34)27-9-7-19(30)31)15-4-2-3-13(11-15)16-6-5-14(25)12-17(16)26/h2-6,8,10-12,20H,7,9H2,1H3,(H,27,34)(H,30,31)/t20-/m0/s1
InChIKeyNJGJSKSACWKFMT-FQEVSTJZSA-N
MW499.50 g/mol
LogP3.91
Rot. Bonds6

About 3-[[[3-(2,4-difluorophenyl)phenyl]-[(6S)-4-methyl-5,7-dioxothieno[3,2-b]pyridin-6-yl]carbamoyl]amino]propanoic acid

3-[[[3-(2,4-difluorophenyl)phenyl]-[(6S)-4-methyl-5,7-dioxothieno[3,2-b]pyridin-6-yl]carbamoyl]amino]propanoic acid (PubChem CID 175006248) has the molecular formula C24H19F2N3O5S and a molecular weight of 499.50 g/mol. Its IUPAC name is 3-[[[3-(2,4-difluorophenyl)phenyl]-[(6S)-4-methyl-5,7-dioxothieno[3,2-b]pyridin-6-yl]carbamoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[[3-(2,4-difluorophenyl)phenyl]-[(6S)-4-methyl-5,7-dioxothieno[3,2-b]pyridin-6-yl]carbamoyl]amino]propanoic acid
PubChem CID175006248
Molecular FormulaC24H19F2N3O5S
Molecular Weight499.50 g/mol
Exact Mass499.10
IUPAC Name3-[[[3-(2,4-difluorophenyl)phenyl]-[(6S)-4-methyl-5,7-dioxothieno[3,2-b]pyridin-6-yl]carbamoyl]amino]propanoic acid
SMILESCN1C(=O)[C@@H](N(C(=O)NCCC(=O)O)c2cccc(-c3ccc(F)cc3F)c2)C(=O)c2sccc21
InChIInChI=1S/C24H19F2N3O5S/c1-28-18-8-10-35-22(18)21(32)20(23(28)33)29(24(34)27-9-7-19(30)31)15-4-2-3-13(11-15)16-6-5-14(25)12-17(16)26/h2-6,8,10-12,20H,7,9H2,1H3,(H,27,34)(H,30,31)/t20-/m0/s1
InChIKeyNJGJSKSACWKFMT-FQEVSTJZSA-N
XLogP3.91
TPSA107.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.50
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-[[[3-(2,4-difluorophenyl)phenyl]-[(3S)-1-ethyl-2,4-dioxo-3-pyridinyl]carbamoyl]amino]propanoic acid
CID 175004688
3-[[[3-(2,4-difluorophenyl)phenyl]-(7-hydroxy-4-methyl-5-oxothieno[3,2-b]pyridin-6-yl)carbamoyl]amino]propanoic acid
CID 175002269
3-[[[3-(2,4-difluorophenyl)phenyl]-[(3S)-1-methyl-4-oxo-3,5,6,7-tetrahydro-2H-cyclopenta[b]pyridin-3-yl]carbamoyl]amino]propanoic acid
CID 175002474
3-[[[3-(6-methoxy-3-pyridinyl)phenyl]-(1-methyl-2,4-dioxo-3-pyridinyl)carbamoyl]amino]propanoic acid
CID 175005524
3-[[[3-(3-chlorophenyl)-4-methylphenyl]-[(3S)-1-methyl-2,4-dioxo-3-pyridinyl]carbamoyl]amino]propanoic acid
CID 175002849
3-[[(1,5-dimethyl-2,4-dioxo-3-pyridinyl)-(3-pyrrol-1-ylphenyl)carbamoyl]amino]propanoic acid
CID 175004667
sodium 3-[[[3-(2-chlorophenyl)phenyl]-(1,5-dimethyl-2,4-dioxo-3-pyridinyl)carbamoyl]amino]propanoate
CID 175562722
3-[[[3-(4-fluorophenyl)phenyl]-(4-hydroxy-1,5-dimethyl-2-oxo-3-pyridinyl)carbamoyl]amino]propanoic acid
CID 175002379
3-[[[4-methoxy-3-[3-(trifluoromethoxy)phenyl]phenyl]-[(3S)-1-methyl-2,4-dioxo-3-pyridinyl]carbamoyl]amino]propanoic acid
CID 175562795
sodium 3-[[[3-(4-acetylphenyl)phenyl]-(1,5-dimethyl-2,4-dioxo-3-pyridinyl)carbamoyl]amino]propanoate
CID 175562782
3-[[[4-(2,6-dimethylphenyl)phenyl]-[(3S)-1-methyl-2,4-dioxo-3-pyridinyl]carbamoyl]amino]propanoic acid
CID 175002153
3-[[[5-(2,5-difluorophenyl)thiophen-2-yl]-(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoyl]amino]propanoic acid
CID 175005266

Frequently Asked Questions

What is the IUPAC name of 3-[[[3-(2,4-difluorophenyl)phenyl]-[(6S)-4-methyl-5,7-dioxothieno[3,2-b]pyridin-6-yl]carbamoyl]amino]propanoic acid?
The IUPAC name of 3-[[[3-(2,4-difluorophenyl)phenyl]-[(6S)-4-methyl-5,7-dioxothieno[3,2-b]pyridin-6-yl]carbamoyl]amino]propanoic acid (CID 175006248) is 3-[[[3-(2,4-difluorophenyl)phenyl]-[(6S)-4-methyl-5,7-dioxothieno[3,2-b]pyridin-6-yl]carbamoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[[3-(2,4-difluorophenyl)phenyl]-[(6S)-4-methyl-5,7-dioxothieno[3,2-b]pyridin-6-yl]carbamoyl]amino]propanoic acid?
The canonical SMILES for 3-[[[3-(2,4-difluorophenyl)phenyl]-[(6S)-4-methyl-5,7-dioxothieno[3,2-b]pyridin-6-yl]carbamoyl]amino]propanoic acid is CN1C(=O)[C@@H](N(C(=O)NCCC(=O)O)c2cccc(-c3ccc(F)cc3F)c2)C(=O)c2sccc21.
What is the InChIKey of 3-[[[3-(2,4-difluorophenyl)phenyl]-[(6S)-4-methyl-5,7-dioxothieno[3,2-b]pyridin-6-yl]carbamoyl]amino]propanoic acid?
The InChIKey is NJGJSKSACWKFMT-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H19F2N3O5S/c1-28-18-8-10-35-22(18)21(32)20(23(28)33)29(24(34)27-9-7-19(30)31)15-4-2-3-13(11-15)16-6-5-14(25)12-17(16)26/h2-6,8,10-12,20H,7,9H2,1H3,(H,27,34)(H,30,31)/t20-/m0/s1.
What are the key properties of 3-[[[3-(2,4-difluorophenyl)phenyl]-[(6S)-4-methyl-5,7-dioxothieno[3,2-b]pyridin-6-yl]carbamoyl]amino]propanoic acid?
3-[[[3-(2,4-difluorophenyl)phenyl]-[(6S)-4-methyl-5,7-dioxothieno[3,2-b]pyridin-6-yl]carbamoyl]amino]propanoic acid has a molecular weight of 499.50 g/mol, XLogP of 3.91, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[3-(2,4-difluorophenyl)phenyl]-[(6S)-4-methyl-5,7-dioxothieno[3,2-b]pyridin-6-yl]carbamoyl]amino]propanoic acid is sourced from PubChem (CID 175006248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).