3-[[[5-(3-methoxyphenyl)thiophen-2-yl]-(1-methyl-2,4-dioxo-3-pyridinyl)carbamoyl]amino]propanoic acid

C21H21N3O6S — CID 175004843

IUPAC3-[[[5-(3-methoxyphenyl)thiophen-2-yl]-(1-methyl-2,4-dioxo-3-pyridinyl)carbamoyl]amino]propanoic acid
SMILESCOc1cccc(-c2ccc(N(C(=O)NCCC(=O)O)C3C(=O)C=CN(C)C3=O)s2)c1
InChIInChI=1S/C21H21N3O6S/c1-23-11-9-15(25)19(20(23)28)24(21(29)22-10-8-18(26)27)17-7-6-16(31-17)13-4-3-5-14(12-13)30-2/h3-7,9,11-12,19H,8,10H2,1-2H3,(H,22,29)(H,26,27)
InChIKeyWOPSJRVCOJPCHR-UHFFFAOYSA-N
MW443.48 g/mol
LogP2.34
Rot. Bonds7

About 3-[[[5-(3-methoxyphenyl)thiophen-2-yl]-(1-methyl-2,4-dioxo-3-pyridinyl)carbamoyl]amino]propanoic acid

3-[[[5-(3-methoxyphenyl)thiophen-2-yl]-(1-methyl-2,4-dioxo-3-pyridinyl)carbamoyl]amino]propanoic acid (PubChem CID 175004843) has the molecular formula C21H21N3O6S and a molecular weight of 443.48 g/mol. Its IUPAC name is 3-[[[5-(3-methoxyphenyl)thiophen-2-yl]-(1-methyl-2,4-dioxo-3-pyridinyl)carbamoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[[5-(3-methoxyphenyl)thiophen-2-yl]-(1-methyl-2,4-dioxo-3-pyridinyl)carbamoyl]amino]propanoic acid
PubChem CID175004843
Molecular FormulaC21H21N3O6S
Molecular Weight443.48 g/mol
Exact Mass443.12
IUPAC Name3-[[[5-(3-methoxyphenyl)thiophen-2-yl]-(1-methyl-2,4-dioxo-3-pyridinyl)carbamoyl]amino]propanoic acid
SMILESCOc1cccc(-c2ccc(N(C(=O)NCCC(=O)O)C3C(=O)C=CN(C)C3=O)s2)c1
InChIInChI=1S/C21H21N3O6S/c1-23-11-9-15(25)19(20(23)28)24(21(29)22-10-8-18(26)27)17-7-6-16(31-17)13-4-3-5-14(12-13)30-2/h3-7,9,11-12,19H,8,10H2,1-2H3,(H,22,29)(H,26,27)
InChIKeyWOPSJRVCOJPCHR-UHFFFAOYSA-N
XLogP2.34
TPSA116.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.48
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[[[4-methoxy-3-[3-(trifluoromethoxy)phenyl]phenyl]-[(3S)-1-methyl-2,4-dioxo-3-pyridinyl]carbamoyl]amino]propanoic acid
CID 175562795
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
sodium 3-[[[3-(2-chlorophenoxy)phenyl]-[(3S)-1-methyl-2,4-dioxo-3-pyridinyl]carbamoyl]amino]propanoate
CID 175492561
3-[[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)-[3-methoxy-5-(3-methoxyphenyl)phenyl]carbamoyl]amino]propanoic acid
CID 175002335
3-[[(4-hydroxy-1,5-dimethyl-2-oxo-3-pyridinyl)-[4-methoxy-3-(3-methoxyphenyl)phenyl]carbamoyl]amino]propanoic acid
CID 175002287
3-[[ethyl-[1-(3-methoxyphenyl)ethyl]carbamoyl]amino]propanoic acid
CID 122019316
(3S)-3-[4-fluoro-3-(3-methoxyphenyl)phenyl]-3-[(1-methyl-2,4-dioxo-3-pyridinyl)carbamoylamino]propanoic acid
CID 175002321
CID 175929992
CID 175929992
sodium;(3S)-3-[3-fluoro-5-(3-methoxyphenyl)phenyl]-3-[(1-methyl-2,4-dioxo-3-pyridinyl)carbamoylamino]propanoic acid;hydride
CID 175002527
3-[[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)-[3-methyl-5-[3-(trifluoromethoxy)phenyl]phenyl]carbamoyl]amino]propanoic acid
CID 175002039
3-[[[3-(2,4-difluorophenyl)phenyl]-[(6S)-4-methyl-5,7-dioxothieno[3,2-b]pyridin-6-yl]carbamoyl]amino]propanoic acid
CID 175006248

Frequently Asked Questions

What is the IUPAC name of 3-[[[5-(3-methoxyphenyl)thiophen-2-yl]-(1-methyl-2,4-dioxo-3-pyridinyl)carbamoyl]amino]propanoic acid?
The IUPAC name of 3-[[[5-(3-methoxyphenyl)thiophen-2-yl]-(1-methyl-2,4-dioxo-3-pyridinyl)carbamoyl]amino]propanoic acid (CID 175004843) is 3-[[[5-(3-methoxyphenyl)thiophen-2-yl]-(1-methyl-2,4-dioxo-3-pyridinyl)carbamoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[[5-(3-methoxyphenyl)thiophen-2-yl]-(1-methyl-2,4-dioxo-3-pyridinyl)carbamoyl]amino]propanoic acid?
The canonical SMILES for 3-[[[5-(3-methoxyphenyl)thiophen-2-yl]-(1-methyl-2,4-dioxo-3-pyridinyl)carbamoyl]amino]propanoic acid is COc1cccc(-c2ccc(N(C(=O)NCCC(=O)O)C3C(=O)C=CN(C)C3=O)s2)c1.
What is the InChIKey of 3-[[[5-(3-methoxyphenyl)thiophen-2-yl]-(1-methyl-2,4-dioxo-3-pyridinyl)carbamoyl]amino]propanoic acid?
The InChIKey is WOPSJRVCOJPCHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O6S/c1-23-11-9-15(25)19(20(23)28)24(21(29)22-10-8-18(26)27)17-7-6-16(31-17)13-4-3-5-14(12-13)30-2/h3-7,9,11-12,19H,8,10H2,1-2H3,(H,22,29)(H,26,27).
What are the key properties of 3-[[[5-(3-methoxyphenyl)thiophen-2-yl]-(1-methyl-2,4-dioxo-3-pyridinyl)carbamoyl]amino]propanoic acid?
3-[[[5-(3-methoxyphenyl)thiophen-2-yl]-(1-methyl-2,4-dioxo-3-pyridinyl)carbamoyl]amino]propanoic acid has a molecular weight of 443.48 g/mol, XLogP of 2.34, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[5-(3-methoxyphenyl)thiophen-2-yl]-(1-methyl-2,4-dioxo-3-pyridinyl)carbamoyl]amino]propanoic acid is sourced from PubChem (CID 175004843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).