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

C24H19F2N3O5S — CID 175002269

IUPAC3-[[[3-(2,4-difluorophenyl)phenyl]-(7-hydroxy-4-methyl-5-oxothieno[3,2-b]pyridin-6-yl)carbamoyl]amino]propanoic acid
SMILESCn1c(=O)c(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/h2-6,8,10-12,32H,7,9H2,1H3,(H,27,34)(H,30,31)
InChIKeyVPQIZXIVCNOKAG-UHFFFAOYSA-N
MW499.50 g/mol
LogP4.57
Rot. Bonds6

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

3-[[[3-(2,4-difluorophenyl)phenyl]-(7-hydroxy-4-methyl-5-oxothieno[3,2-b]pyridin-6-yl)carbamoyl]amino]propanoic acid (PubChem CID 175002269) has the molecular formula C24H19F2N3O5S and a molecular weight of 499.50 g/mol. Its IUPAC name is 3-[[[3-(2,4-difluorophenyl)phenyl]-(7-hydroxy-4-methyl-5-oxothieno[3,2-b]pyridin-6-yl)carbamoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[[3-(2,4-difluorophenyl)phenyl]-(7-hydroxy-4-methyl-5-oxothieno[3,2-b]pyridin-6-yl)carbamoyl]amino]propanoic acid
PubChem CID175002269
Molecular FormulaC24H19F2N3O5S
Molecular Weight499.50 g/mol
Exact Mass499.10
IUPAC Name3-[[[3-(2,4-difluorophenyl)phenyl]-(7-hydroxy-4-methyl-5-oxothieno[3,2-b]pyridin-6-yl)carbamoyl]amino]propanoic acid
SMILESCn1c(=O)c(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/h2-6,8,10-12,32H,7,9H2,1H3,(H,27,34)(H,30,31)
InChIKeyVPQIZXIVCNOKAG-UHFFFAOYSA-N
XLogP4.57
TPSA111.87 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.50
LogP ≤ 54.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[[3-(2,4-difluorophenyl)phenyl]-[(6S)-4-methyl-5,7-dioxothieno[3,2-b]pyridin-6-yl]carbamoyl]amino]propanoic acid
CID 175006248
3-[[[3-(4-fluorophenyl)phenyl]-(4-hydroxy-1,5-dimethyl-2-oxo-3-pyridinyl)carbamoyl]amino]propanoic acid
CID 175002379
3-[[[3-(4-chlorophenyl)phenyl]-(4-hydroxy-1,5-dimethyl-2-oxo-3-pyridinyl)carbamoyl]amino]propanoic acid
CID 175005351
3-[[[3-(2,4-difluorophenyl)phenyl]-[(3S)-1-ethyl-2,4-dioxo-3-pyridinyl]carbamoyl]amino]propanoic acid
CID 175004688
tert-butyl 3-[[[4-(2,4-difluorophenyl)phenyl]-(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)carbamoyl]amino]propanoate
CID 175005295
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-[[(4-hydroxy-1,5-dimethyl-2-oxo-3-pyridinyl)-[4-methoxy-3-(3-methoxyphenyl)phenyl]carbamoyl]amino]propanoic acid
CID 175002287
3-[[[5-(2,5-difluorophenyl)thiophen-2-yl]-(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoyl]amino]propanoic acid
CID 175005266
N-(3-fluorophenyl)-7-hydroxy-4-methyl-5-oxothieno[3,2-b]pyridine-6-carboxamide
CID 54734443
2-[5-(2,4-difluorophenyl)-2-hydroxyphenyl]acetic acid
CID 151855786
3-[[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)-[3-methyl-5-[3-(trifluoromethoxy)phenyl]phenyl]carbamoyl]amino]propanoic acid
CID 175002039
3-[[(2,6-difluoro-3-phenylphenyl)-(4-hydroxy-2-oxo-1H-pyridin-3-yl)carbamoyl]amino]propanoic acid
CID 142465205

Frequently Asked Questions

What is the IUPAC name of 3-[[[3-(2,4-difluorophenyl)phenyl]-(7-hydroxy-4-methyl-5-oxothieno[3,2-b]pyridin-6-yl)carbamoyl]amino]propanoic acid?
The IUPAC name of 3-[[[3-(2,4-difluorophenyl)phenyl]-(7-hydroxy-4-methyl-5-oxothieno[3,2-b]pyridin-6-yl)carbamoyl]amino]propanoic acid (CID 175002269) is 3-[[[3-(2,4-difluorophenyl)phenyl]-(7-hydroxy-4-methyl-5-oxothieno[3,2-b]pyridin-6-yl)carbamoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[[3-(2,4-difluorophenyl)phenyl]-(7-hydroxy-4-methyl-5-oxothieno[3,2-b]pyridin-6-yl)carbamoyl]amino]propanoic acid?
The canonical SMILES for 3-[[[3-(2,4-difluorophenyl)phenyl]-(7-hydroxy-4-methyl-5-oxothieno[3,2-b]pyridin-6-yl)carbamoyl]amino]propanoic acid is Cn1c(=O)c(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]-(7-hydroxy-4-methyl-5-oxothieno[3,2-b]pyridin-6-yl)carbamoyl]amino]propanoic acid?
The InChIKey is VPQIZXIVCNOKAG-UHFFFAOYSA-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/h2-6,8,10-12,32H,7,9H2,1H3,(H,27,34)(H,30,31).
What are the key properties of 3-[[[3-(2,4-difluorophenyl)phenyl]-(7-hydroxy-4-methyl-5-oxothieno[3,2-b]pyridin-6-yl)carbamoyl]amino]propanoic acid?
3-[[[3-(2,4-difluorophenyl)phenyl]-(7-hydroxy-4-methyl-5-oxothieno[3,2-b]pyridin-6-yl)carbamoyl]amino]propanoic acid has a molecular weight of 499.50 g/mol, XLogP of 4.57, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[3-(2,4-difluorophenyl)phenyl]-(7-hydroxy-4-methyl-5-oxothieno[3,2-b]pyridin-6-yl)carbamoyl]amino]propanoic acid is sourced from PubChem (CID 175002269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).