2-[(S)-furan-2-yl-(2-methoxyanilino)methyl]sulfanylacetic acid

C14H15NO4S — CID 51567261

IUPAC2-[(S)-furan-2-yl-(2-methoxyanilino)methyl]sulfanylacetic acid
SMILESCOc1ccccc1N[C@@H](SCC(=O)O)c1ccco1
InChIInChI=1S/C14H15NO4S/c1-18-11-6-3-2-5-10(11)15-14(20-9-13(16)17)12-7-4-8-19-12/h2-8,14-15H,9H2,1H3,(H,16,17)/t14-/m0/s1
InChIKeyKDEVGEHMRQTNGC-AWEZNQCLSA-N
MW293.34 g/mol
LogP3.22
Rot. Bonds7

About 2-[(S)-furan-2-yl-(2-methoxyanilino)methyl]sulfanylacetic acid

2-[(S)-furan-2-yl-(2-methoxyanilino)methyl]sulfanylacetic acid (PubChem CID 51567261) has the molecular formula C14H15NO4S and a molecular weight of 293.34 g/mol. Its IUPAC name is 2-[(S)-furan-2-yl-(2-methoxyanilino)methyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[(S)-furan-2-yl-(2-methoxyanilino)methyl]sulfanylacetic acid
PubChem CID51567261
Molecular FormulaC14H15NO4S
Molecular Weight293.34 g/mol
Exact Mass293.07
IUPAC Name2-[(S)-furan-2-yl-(2-methoxyanilino)methyl]sulfanylacetic acid
SMILESCOc1ccccc1N[C@@H](SCC(=O)O)c1ccco1
InChIInChI=1S/C14H15NO4S/c1-18-11-6-3-2-5-10(11)15-14(20-9-13(16)17)12-7-4-8-19-12/h2-8,14-15H,9H2,1H3,(H,16,17)/t14-/m0/s1
InChIKeyKDEVGEHMRQTNGC-AWEZNQCLSA-N
XLogP3.22
TPSA71.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.34
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

methyl (2S,3R)-3-(furan-2-yl)-2-methoxy-3-(2-methoxyanilino)propanoate
CID 10780893
(3S)-3-(furan-2-yl)-3-(2-methoxyphenyl)propanoic acid
CID 743102
4-(furan-2-yl)-4-(2-methoxyphenyl)butan-2-one
CID 169488876
(3R)-3-[[(2R)-2-(dimethylamino)-2-(furan-2-yl)ethyl]amino]-N-(2-methoxyphenyl)butanamide
CID 9454002
[(S)-furan-2-yl(phenyl)methyl]-[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl]azanium
CID 8755577
(3S)-3-(furan-2-yl)-3-(2-methoxyphenyl)propanamide
CID 904780
1,5-bis(furan-2-yl)-2,4-bis(1H-indol-3-yl)-1,5-bis(2-methoxyanilino)pentan-3-one
CID 175286342
(2S)-2-(2-methoxyanilino)-3-methylbutanoic acid
CID 15383895
(2S)-2-(2-methoxyanilino)pentanoic acid
CID 40788460
(2R)-2-(2-methoxyanilino)-N-phenylpropanamide
CID 41042195
1-[2-(furan-2-yl)-2-pyrazol-1-ylethyl]-3-(2-methoxyphenyl)urea
CID 122266298
methyl 3-hydroxy-2-(2-methoxyanilino)propanoate
CID 104711246

Frequently Asked Questions

What is the IUPAC name of 2-[(S)-furan-2-yl-(2-methoxyanilino)methyl]sulfanylacetic acid?
The IUPAC name of 2-[(S)-furan-2-yl-(2-methoxyanilino)methyl]sulfanylacetic acid (CID 51567261) is 2-[(S)-furan-2-yl-(2-methoxyanilino)methyl]sulfanylacetic acid.
What is the SMILES notation for 2-[(S)-furan-2-yl-(2-methoxyanilino)methyl]sulfanylacetic acid?
The canonical SMILES for 2-[(S)-furan-2-yl-(2-methoxyanilino)methyl]sulfanylacetic acid is COc1ccccc1N[C@@H](SCC(=O)O)c1ccco1.
What is the InChIKey of 2-[(S)-furan-2-yl-(2-methoxyanilino)methyl]sulfanylacetic acid?
The InChIKey is KDEVGEHMRQTNGC-AWEZNQCLSA-N. The full InChI is InChI=1S/C14H15NO4S/c1-18-11-6-3-2-5-10(11)15-14(20-9-13(16)17)12-7-4-8-19-12/h2-8,14-15H,9H2,1H3,(H,16,17)/t14-/m0/s1.
What are the key properties of 2-[(S)-furan-2-yl-(2-methoxyanilino)methyl]sulfanylacetic acid?
2-[(S)-furan-2-yl-(2-methoxyanilino)methyl]sulfanylacetic acid has a molecular weight of 293.34 g/mol, XLogP of 3.22, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(S)-furan-2-yl-(2-methoxyanilino)methyl]sulfanylacetic acid is sourced from PubChem (CID 51567261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).