methyl 2-(4-pyrrolidin-1-ylphenyl)sulfanylpyridine-4-carboxylate

C17H18N2O2S — CID 168513404

IUPACmethyl 2-(4-pyrrolidin-1-ylphenyl)sulfanylpyridine-4-carboxylate
SMILESCOC(=O)c1ccnc(Sc2ccc(N3CCCC3)cc2)c1
InChIInChI=1S/C17H18N2O2S/c1-21-17(20)13-8-9-18-16(12-13)22-15-6-4-14(5-7-15)19-10-2-3-11-19/h4-9,12H,2-3,10-11H2,1H3
InChIKeyJPMFYPGTJXJNPK-UHFFFAOYSA-N
MW314.41 g/mol
LogP3.62
Rot. Bonds4

About methyl 2-(4-pyrrolidin-1-ylphenyl)sulfanylpyridine-4-carboxylate

methyl 2-(4-pyrrolidin-1-ylphenyl)sulfanylpyridine-4-carboxylate (PubChem CID 168513404) has the molecular formula C17H18N2O2S and a molecular weight of 314.41 g/mol. Its IUPAC name is methyl 2-(4-pyrrolidin-1-ylphenyl)sulfanylpyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-(4-pyrrolidin-1-ylphenyl)sulfanylpyridine-4-carboxylate
PubChem CID168513404
Molecular FormulaC17H18N2O2S
Molecular Weight314.41 g/mol
Exact Mass314.11
IUPAC Namemethyl 2-(4-pyrrolidin-1-ylphenyl)sulfanylpyridine-4-carboxylate
SMILESCOC(=O)c1ccnc(Sc2ccc(N3CCCC3)cc2)c1
InChIInChI=1S/C17H18N2O2S/c1-21-17(20)13-8-9-18-16(12-13)22-15-6-4-14(5-7-15)19-10-2-3-11-19/h4-9,12H,2-3,10-11H2,1H3
InChIKeyJPMFYPGTJXJNPK-UHFFFAOYSA-N
XLogP3.62
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-(3,4-dichlorophenyl)sulfanylpyridine-4-carboxylate
CID 114075144
methyl 2-[4-[(1-amino-2-chloroethylidene)amino]phenyl]sulfanylpyridine-4-carboxylate
CID 169366929
methyl 2-[4-(2,3-dihydroxypropylamino)phenyl]sulfanylpyridine-4-carboxylate
CID 168596705
methyl 2-cyclopropylsulfanylpyridine-4-carboxylate
CID 163367692
methyl 4-[[6-(4-pyrrolidin-1-ylanilino)pyrimidin-4-yl]amino]benzoate
CID 112866839
methyl 2-(pyrrolidin-1-ylmethyl)pyridine-4-carboxylate
CID 15123252
ethyl 2-(4-bromophenyl)sulfanylpyridine-4-carboxylate
CID 169336860
methyl 2-[4-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]sulfanylpyridine-4-carboxylate
CID 168583475
methyl 2-[4-(azocan-1-yl)-3-cyanophenyl]pyridine-4-carboxylate
CID 71156736
methyl 2-(2-bromopiperidin-1-yl)pyridine-4-carboxylate
CID 175100446
methyl 2-tri(propan-2-yl)silylsulfanylpyridine-4-carboxylate
CID 71076616
5-methoxycarbonyl-2-pyrrolidin-1-ylbenzoic acid
CID 168515414

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-pyrrolidin-1-ylphenyl)sulfanylpyridine-4-carboxylate?
The IUPAC name of methyl 2-(4-pyrrolidin-1-ylphenyl)sulfanylpyridine-4-carboxylate (CID 168513404) is methyl 2-(4-pyrrolidin-1-ylphenyl)sulfanylpyridine-4-carboxylate.
What is the SMILES notation for methyl 2-(4-pyrrolidin-1-ylphenyl)sulfanylpyridine-4-carboxylate?
The canonical SMILES for methyl 2-(4-pyrrolidin-1-ylphenyl)sulfanylpyridine-4-carboxylate is COC(=O)c1ccnc(Sc2ccc(N3CCCC3)cc2)c1.
What is the InChIKey of methyl 2-(4-pyrrolidin-1-ylphenyl)sulfanylpyridine-4-carboxylate?
The InChIKey is JPMFYPGTJXJNPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O2S/c1-21-17(20)13-8-9-18-16(12-13)22-15-6-4-14(5-7-15)19-10-2-3-11-19/h4-9,12H,2-3,10-11H2,1H3.
What are the key properties of methyl 2-(4-pyrrolidin-1-ylphenyl)sulfanylpyridine-4-carboxylate?
methyl 2-(4-pyrrolidin-1-ylphenyl)sulfanylpyridine-4-carboxylate has a molecular weight of 314.41 g/mol, XLogP of 3.62, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-pyrrolidin-1-ylphenyl)sulfanylpyridine-4-carboxylate is sourced from PubChem (CID 168513404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).