2-[N-[C-[5-(2-butan-2-yl-4-pyridinyl)furan-2-yl]-N-methylcarbonimidoyl]-C-ethylcarbonimidoyl]sulfanylacetic acid

C20H25N3O3S — CID 123693294

IUPAC2-[N-[C-[5-(2-butan-2-yl-4-pyridinyl)furan-2-yl]-N-methylcarbonimidoyl]-C-ethylcarbonimidoyl]sulfanylacetic acid
SMILESCC/C(=N\C(=N/C)c1ccc(-c2ccnc(C(C)CC)c2)o1)SCC(=O)O
InChIInChI=1S/C20H25N3O3S/c1-5-13(3)15-11-14(9-10-22-15)16-7-8-17(26-16)20(21-4)23-18(6-2)27-12-19(24)25/h7-11,13H,5-6,12H2,1-4H3,(H,24,25)/b21-20-,23-18+
InChIKeyYHPIMAWLCRQDAS-VVZZFHEWSA-N
MW387.51 g/mol
LogP4.86
Rot. Bonds7

About 2-[N-[C-[5-(2-butan-2-yl-4-pyridinyl)furan-2-yl]-N-methylcarbonimidoyl]-C-ethylcarbonimidoyl]sulfanylacetic acid

2-[N-[C-[5-(2-butan-2-yl-4-pyridinyl)furan-2-yl]-N-methylcarbonimidoyl]-C-ethylcarbonimidoyl]sulfanylacetic acid (PubChem CID 123693294) has the molecular formula C20H25N3O3S and a molecular weight of 387.51 g/mol. Its IUPAC name is 2-[N-[C-[5-(2-butan-2-yl-4-pyridinyl)furan-2-yl]-N-methylcarbonimidoyl]-C-ethylcarbonimidoyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[N-[C-[5-(2-butan-2-yl-4-pyridinyl)furan-2-yl]-N-methylcarbonimidoyl]-C-ethylcarbonimidoyl]sulfanylacetic acid
PubChem CID123693294
Molecular FormulaC20H25N3O3S
Molecular Weight387.51 g/mol
Exact Mass387.16
IUPAC Name2-[N-[C-[5-(2-butan-2-yl-4-pyridinyl)furan-2-yl]-N-methylcarbonimidoyl]-C-ethylcarbonimidoyl]sulfanylacetic acid
SMILESCC/C(=N\C(=N/C)c1ccc(-c2ccnc(C(C)CC)c2)o1)SCC(=O)O
InChIInChI=1S/C20H25N3O3S/c1-5-13(3)15-11-14(9-10-22-15)16-7-8-17(26-16)20(21-4)23-18(6-2)27-12-19(24)25/h7-11,13H,5-6,12H2,1-4H3,(H,24,25)/b21-20-,23-18+
InChIKeyYHPIMAWLCRQDAS-VVZZFHEWSA-N
XLogP4.86
TPSA88.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.51
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 2-[N-[C-[5-(2-butan-2-yl-4-pyridinyl)furan-2-yl]-N-methylcarbonimidoyl]-C-ethylcarbonimidoyl]sulfanylacetic acid with MolForge

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Related Compounds

S-(5-(Pyridin-3-yl)furan-2-yl)methyl ethanethioate
CID 11993872
(3S*,4S*)-1-[(5-methyl-2-furyl)methyl]-4-pyridin-2-ylpyrrolidine-3-carboxylic acid
CID 70763605
2-[2-[[5-(2-aminopropan-2-yl)furan-2-yl]methylsulfanyl]ethylamino]-5-[(6-methyl-3-pyridinyl)methyl]-1H-pyrimidin-6-one
CID 51671
2-[2-[[5-(2-aminopropan-2-yl)furan-2-yl]methylsulfanyl]ethylamino]-5-[(6-methyl-3-pyridinyl)methyl]-1H-pyrimidin-6-one;hydrochloride
CID 129701955
2-[[[Hydrazinyl-[5-[6-(trifluoromethyl)-3-pyridinyl]furan-2-yl]methylidene]amino]methylsulfanyl]acetic acid
CID 123608021
6-[5-(4-Carbamimidoylbenzyl)-furan-2-yl]-nicotinamidine acetate salt
CID 10022613
5-[6-(4-Amidinophenyl)-pyridin-3-yl]-furan-2-carboxamidine acetate salt
CID 11849765
2-[2-[[5-(aminomethyl)furan-2-yl]methylsulfanyl]ethylamino]-5-[(6-methyl-3-pyridinyl)methyl]-1H-pyrimidin-6-one
CID 20213311
2-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-5-[(6-methyl-3-pyridinyl)methyl]-1H-pyrimidin-6-one
CID 21273295
2-[3-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]propyl]-5-[(6-methyl-3-pyridinyl)methyl]-1H-pyrimidin-6-one
CID 21273303
N-[1-(4,5-dimethylfuran-2-yl)-2-pyridin-2-ylethyl]-4,5-dihydro-1,3-thiazol-2-amine
CID 25103446
Acetic acid;6-[5-(4-carbamimidoylphenyl)furan-2-yl]pyridine-3-carboximidamide
CID 69461336

Frequently Asked Questions

What is the IUPAC name of 2-[N-[C-[5-(2-butan-2-yl-4-pyridinyl)furan-2-yl]-N-methylcarbonimidoyl]-C-ethylcarbonimidoyl]sulfanylacetic acid?
The IUPAC name of 2-[N-[C-[5-(2-butan-2-yl-4-pyridinyl)furan-2-yl]-N-methylcarbonimidoyl]-C-ethylcarbonimidoyl]sulfanylacetic acid (CID 123693294) is 2-[N-[C-[5-(2-butan-2-yl-4-pyridinyl)furan-2-yl]-N-methylcarbonimidoyl]-C-ethylcarbonimidoyl]sulfanylacetic acid.
What is the SMILES notation for 2-[N-[C-[5-(2-butan-2-yl-4-pyridinyl)furan-2-yl]-N-methylcarbonimidoyl]-C-ethylcarbonimidoyl]sulfanylacetic acid?
The canonical SMILES for 2-[N-[C-[5-(2-butan-2-yl-4-pyridinyl)furan-2-yl]-N-methylcarbonimidoyl]-C-ethylcarbonimidoyl]sulfanylacetic acid is CC/C(=N\C(=N/C)c1ccc(-c2ccnc(C(C)CC)c2)o1)SCC(=O)O.
What is the InChIKey of 2-[N-[C-[5-(2-butan-2-yl-4-pyridinyl)furan-2-yl]-N-methylcarbonimidoyl]-C-ethylcarbonimidoyl]sulfanylacetic acid?
The InChIKey is YHPIMAWLCRQDAS-VVZZFHEWSA-N. The full InChI is InChI=1S/C20H25N3O3S/c1-5-13(3)15-11-14(9-10-22-15)16-7-8-17(26-16)20(21-4)23-18(6-2)27-12-19(24)25/h7-11,13H,5-6,12H2,1-4H3,(H,24,25)/b21-20-,23-18+.
What are the key properties of 2-[N-[C-[5-(2-butan-2-yl-4-pyridinyl)furan-2-yl]-N-methylcarbonimidoyl]-C-ethylcarbonimidoyl]sulfanylacetic acid?
2-[N-[C-[5-(2-butan-2-yl-4-pyridinyl)furan-2-yl]-N-methylcarbonimidoyl]-C-ethylcarbonimidoyl]sulfanylacetic acid has a molecular weight of 387.51 g/mol, XLogP of 4.86, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-[C-[5-(2-butan-2-yl-4-pyridinyl)furan-2-yl]-N-methylcarbonimidoyl]-C-ethylcarbonimidoyl]sulfanylacetic acid is sourced from PubChem (CID 123693294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).