methyl 2-[4-(2,3-dihydroxypropylamino)phenyl]sulfanylpyridine-4-carboxylate

C16H18N2O4S — CID 168596705

IUPACmethyl 2-[4-(2,3-dihydroxypropylamino)phenyl]sulfanylpyridine-4-carboxylate
SMILESCOC(=O)c1ccnc(Sc2ccc(NCC(O)CO)cc2)c1
InChIInChI=1S/C16H18N2O4S/c1-22-16(21)11-6-7-17-15(8-11)23-14-4-2-12(3-5-14)18-9-13(20)10-19/h2-8,13,18-20H,9-10H2,1H3
InChIKeyLFCFOEHUJRMUKO-UHFFFAOYSA-N
MW334.40 g/mol
LogP1.78
Rot. Bonds7

About methyl 2-[4-(2,3-dihydroxypropylamino)phenyl]sulfanylpyridine-4-carboxylate

methyl 2-[4-(2,3-dihydroxypropylamino)phenyl]sulfanylpyridine-4-carboxylate (PubChem CID 168596705) has the molecular formula C16H18N2O4S and a molecular weight of 334.40 g/mol. Its IUPAC name is methyl 2-[4-(2,3-dihydroxypropylamino)phenyl]sulfanylpyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[4-(2,3-dihydroxypropylamino)phenyl]sulfanylpyridine-4-carboxylate
PubChem CID168596705
Molecular FormulaC16H18N2O4S
Molecular Weight334.40 g/mol
Exact Mass334.10
IUPAC Namemethyl 2-[4-(2,3-dihydroxypropylamino)phenyl]sulfanylpyridine-4-carboxylate
SMILESCOC(=O)c1ccnc(Sc2ccc(NCC(O)CO)cc2)c1
InChIInChI=1S/C16H18N2O4S/c1-22-16(21)11-6-7-17-15(8-11)23-14-4-2-12(3-5-14)18-9-13(20)10-19/h2-8,13,18-20H,9-10H2,1H3
InChIKeyLFCFOEHUJRMUKO-UHFFFAOYSA-N
XLogP1.78
TPSA91.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 2-[4-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]sulfanylpyridine-4-carboxylate
CID 168583475
methyl 2-(3,4-dichlorophenyl)sulfanylpyridine-4-carboxylate
CID 114075144
methyl 2-[(1R)-1,2-dihydroxyethyl]pyridine-4-carboxylate
CID 162911096
methyl 2-(4-pyrrolidin-1-ylphenyl)sulfanylpyridine-4-carboxylate
CID 168513404
methyl 2-[4-[(1-amino-2-chloroethylidene)amino]phenyl]sulfanylpyridine-4-carboxylate
CID 169366929
ethyl 2-[4-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]phenyl]sulfanylpyridine-4-carboxylate
CID 168563518
methyl 2-[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]sulfanylpyridine-4-carboxylate
CID 169344128
ethyl 2-(4-bromophenyl)sulfanylpyridine-4-carboxylate
CID 169336860
methyl 2-[4-(2,3-dihydroxypropylamino)phenyl]propanoate
CID 168594899
methyl 4-(2,3-dihydroxypropylamino)-3-iodobenzoate
CID 168597515
methyl 4-(2-methylpropylamino)benzoate
CID 12045610
methyl 6-(2,3-dihydroxypropylamino)naphthalene-1-carboxylate
CID 168594347

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(2,3-dihydroxypropylamino)phenyl]sulfanylpyridine-4-carboxylate?
The IUPAC name of methyl 2-[4-(2,3-dihydroxypropylamino)phenyl]sulfanylpyridine-4-carboxylate (CID 168596705) is methyl 2-[4-(2,3-dihydroxypropylamino)phenyl]sulfanylpyridine-4-carboxylate.
What is the SMILES notation for methyl 2-[4-(2,3-dihydroxypropylamino)phenyl]sulfanylpyridine-4-carboxylate?
The canonical SMILES for methyl 2-[4-(2,3-dihydroxypropylamino)phenyl]sulfanylpyridine-4-carboxylate is COC(=O)c1ccnc(Sc2ccc(NCC(O)CO)cc2)c1.
What is the InChIKey of methyl 2-[4-(2,3-dihydroxypropylamino)phenyl]sulfanylpyridine-4-carboxylate?
The InChIKey is LFCFOEHUJRMUKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O4S/c1-22-16(21)11-6-7-17-15(8-11)23-14-4-2-12(3-5-14)18-9-13(20)10-19/h2-8,13,18-20H,9-10H2,1H3.
What are the key properties of methyl 2-[4-(2,3-dihydroxypropylamino)phenyl]sulfanylpyridine-4-carboxylate?
methyl 2-[4-(2,3-dihydroxypropylamino)phenyl]sulfanylpyridine-4-carboxylate has a molecular weight of 334.40 g/mol, XLogP of 1.78, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(2,3-dihydroxypropylamino)phenyl]sulfanylpyridine-4-carboxylate is sourced from PubChem (CID 168596705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).