disodium;3-[(1-methyl-4-oxido-2-oxo-3-pyridinyl)carbamoylamino]-3-[5-[(2-methylphenyl)methyl]thiophen-2-yl]propanoate

C22H21N3Na2O5S — CID 142472182

IUPACdisodium;3-[(1-methyl-4-oxido-2-oxo-3-pyridinyl)carbamoylamino]-3-[5-[(2-methylphenyl)methyl]thiophen-2-yl]propanoate
SMILESCc1ccccc1Cc1ccc(C(CC(=O)[O-])NC(=O)Nc2c([O-])ccn(C)c2=O)s1.[Na+].[Na+]
InChIInChI=1S/C22H23N3O5S.2Na/c1-13-5-3-4-6-14(13)11-15-7-8-18(31-15)16(12-19(27)28)23-22(30)24-20-17(26)9-10-25(2)21(20)29;;/h3-10,16,26H,11-12H2,1-2H3,(H,27,28)(H2,23,24,30);;/q;2*+1/p-2
InChIKeyIUZLACPHVVQTQJ-UHFFFAOYSA-L
MW485.47 g/mol
LogP-4.57
Rot. Bonds7

About disodium;3-[(1-methyl-4-oxido-2-oxo-3-pyridinyl)carbamoylamino]-3-[5-[(2-methylphenyl)methyl]thiophen-2-yl]propanoate

disodium;3-[(1-methyl-4-oxido-2-oxo-3-pyridinyl)carbamoylamino]-3-[5-[(2-methylphenyl)methyl]thiophen-2-yl]propanoate (PubChem CID 142472182) has the molecular formula C22H21N3Na2O5S and a molecular weight of 485.47 g/mol. Its IUPAC name is disodium;3-[(1-methyl-4-oxido-2-oxo-3-pyridinyl)carbamoylamino]-3-[5-[(2-methylphenyl)methyl]thiophen-2-yl]propanoate.

Molecular Properties

Compound Namedisodium;3-[(1-methyl-4-oxido-2-oxo-3-pyridinyl)carbamoylamino]-3-[5-[(2-methylphenyl)methyl]thiophen-2-yl]propanoate
PubChem CID142472182
Molecular FormulaC22H21N3Na2O5S
Molecular Weight485.47 g/mol
Exact Mass485.10
IUPAC Namedisodium;3-[(1-methyl-4-oxido-2-oxo-3-pyridinyl)carbamoylamino]-3-[5-[(2-methylphenyl)methyl]thiophen-2-yl]propanoate
SMILESCc1ccccc1Cc1ccc(C(CC(=O)[O-])NC(=O)Nc2c([O-])ccn(C)c2=O)s1.[Na+].[Na+]
InChIInChI=1S/C22H23N3O5S.2Na/c1-13-5-3-4-6-14(13)11-15-7-8-18(31-15)16(12-19(27)28)23-22(30)24-20-17(26)9-10-25(2)21(20)29;;/h3-10,16,26H,11-12H2,1-2H3,(H,27,28)(H2,23,24,30);;/q;2*+1/p-2
InChIKeyIUZLACPHVVQTQJ-UHFFFAOYSA-L
XLogP-4.57
TPSA126.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.47
LogP ≤ 5-4.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

Methyl 6-methyl-2-oxo-4-(4-phenyl-2-thienyl)-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate
CID 24208944
(3S)-3-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[[2-oxo-1-(thiophen-2-ylmethyl)pyridin-3-yl]carbamoylamino]propanoic acid
CID 66768162
(3S)-3-(3-fluorophenyl)-3-[[2-oxo-1-(thiophen-2-ylmethyl)-3-pyridinyl]carbamoylamino]propanoic acid
CID 66768423
(3S)-3-(4-fluorophenyl)-3-[[2-oxo-1-(thiophen-2-ylmethyl)-3-pyridinyl]carbamoylamino]propanoic acid
CID 66768807
(3S)-3-[[2-oxo-1-(thiophen-2-ylmethyl)pyridin-3-yl]carbamoylamino]-3-[3-(trifluoromethyl)phenyl]propanoic acid
CID 66768888
(3S)-3-[[2-oxo-1-(thiophen-2-ylmethyl)pyridin-3-yl]carbamoylamino]-3-[4-(trifluoromethyl)phenyl]propanoic acid
CID 66768970
(3S)-3-[5-(3-fluorophenyl)thiophen-2-yl]-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid
CID 135365739
3-[5-(3-Fluorophenyl)thiophen-2-yl]-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid
CID 135365742
(3S)-3-[4-(2,4-difluorophenyl)thiophen-2-yl]-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid
CID 135365797
3-[4-(2,4-Difluorophenyl)thiophen-2-yl]-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid
CID 135365800
(3S)-3-[4-(2,4-difluorophenyl)thiophen-2-yl]-3-[(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid
CID 135365913
3-[4-(2,4-Difluorophenyl)thiophen-2-yl]-3-[(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid
CID 135365914

Frequently Asked Questions

What is the IUPAC name of disodium;3-[(1-methyl-4-oxido-2-oxo-3-pyridinyl)carbamoylamino]-3-[5-[(2-methylphenyl)methyl]thiophen-2-yl]propanoate?
The IUPAC name of disodium;3-[(1-methyl-4-oxido-2-oxo-3-pyridinyl)carbamoylamino]-3-[5-[(2-methylphenyl)methyl]thiophen-2-yl]propanoate (CID 142472182) is disodium;3-[(1-methyl-4-oxido-2-oxo-3-pyridinyl)carbamoylamino]-3-[5-[(2-methylphenyl)methyl]thiophen-2-yl]propanoate.
What is the SMILES notation for disodium;3-[(1-methyl-4-oxido-2-oxo-3-pyridinyl)carbamoylamino]-3-[5-[(2-methylphenyl)methyl]thiophen-2-yl]propanoate?
The canonical SMILES for disodium;3-[(1-methyl-4-oxido-2-oxo-3-pyridinyl)carbamoylamino]-3-[5-[(2-methylphenyl)methyl]thiophen-2-yl]propanoate is Cc1ccccc1Cc1ccc(C(CC(=O)[O-])NC(=O)Nc2c([O-])ccn(C)c2=O)s1.[Na+].[Na+].
What is the InChIKey of disodium;3-[(1-methyl-4-oxido-2-oxo-3-pyridinyl)carbamoylamino]-3-[5-[(2-methylphenyl)methyl]thiophen-2-yl]propanoate?
The InChIKey is IUZLACPHVVQTQJ-UHFFFAOYSA-L. The full InChI is InChI=1S/C22H23N3O5S.2Na/c1-13-5-3-4-6-14(13)11-15-7-8-18(31-15)16(12-19(27)28)23-22(30)24-20-17(26)9-10-25(2)21(20)29;;/h3-10,16,26H,11-12H2,1-2H3,(H,27,28)(H2,23,24,30);;/q;2*+1/p-2.
What are the key properties of disodium;3-[(1-methyl-4-oxido-2-oxo-3-pyridinyl)carbamoylamino]-3-[5-[(2-methylphenyl)methyl]thiophen-2-yl]propanoate?
disodium;3-[(1-methyl-4-oxido-2-oxo-3-pyridinyl)carbamoylamino]-3-[5-[(2-methylphenyl)methyl]thiophen-2-yl]propanoate has a molecular weight of 485.47 g/mol, XLogP of -4.57, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;3-[(1-methyl-4-oxido-2-oxo-3-pyridinyl)carbamoylamino]-3-[5-[(2-methylphenyl)methyl]thiophen-2-yl]propanoate is sourced from PubChem (CID 142472182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).