methyl 3-[2-[(4S)-7-thiophen-3-yl-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylate;methyl 3-[2-[(4R)-7-thiophen-3-yl-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylate

C44H42N2O6S2 — CID 160648099

IUPACmethyl 3-[2-[(4S)-7-thiophen-3-yl-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylate;methyl 3-[2-[(4R)-7-thiophen-3-yl-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylate
SMILESCOC(=O)c1ccncc1CC[C@@H]1CCOc2cc(-c3ccsc3)ccc21.COC(=O)c1ccncc1CC[C@H]1CCOc2cc(-c3ccsc3)ccc21
InChIInChI=1S/2C22H21NO3S/c2*1-25-22(24)20-6-9-23-13-17(20)3-2-15-7-10-26-21-12-16(4-5-19(15)21)18-8-11-27-14-18/h2*4-6,8-9,11-15H,2-3,7,10H2,1H3/t2*15-/m10/s1
InChIKeyRKBCAOSVJIVXFN-ZWZQDMJTSA-N
MW758.96 g/mol
LogP10.19
Rot. Bonds10

About methyl 3-[2-[(4S)-7-thiophen-3-yl-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylate;methyl 3-[2-[(4R)-7-thiophen-3-yl-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylate

methyl 3-[2-[(4S)-7-thiophen-3-yl-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylate;methyl 3-[2-[(4R)-7-thiophen-3-yl-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylate (PubChem CID 160648099) has the molecular formula C44H42N2O6S2 and a molecular weight of 758.96 g/mol. Its IUPAC name is methyl 3-[2-[(4S)-7-thiophen-3-yl-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylate;methyl 3-[2-[(4R)-7-thiophen-3-yl-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-[2-[(4S)-7-thiophen-3-yl-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylate;methyl 3-[2-[(4R)-7-thiophen-3-yl-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylate
PubChem CID160648099
Molecular FormulaC44H42N2O6S2
Molecular Weight758.96 g/mol
Exact Mass758.25
IUPAC Namemethyl 3-[2-[(4S)-7-thiophen-3-yl-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylate;methyl 3-[2-[(4R)-7-thiophen-3-yl-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylate
SMILESCOC(=O)c1ccncc1CC[C@@H]1CCOc2cc(-c3ccsc3)ccc21.COC(=O)c1ccncc1CC[C@H]1CCOc2cc(-c3ccsc3)ccc21
InChIInChI=1S/2C22H21NO3S/c2*1-25-22(24)20-6-9-23-13-17(20)3-2-15-7-10-26-21-12-16(4-5-19(15)21)18-8-11-27-14-18/h2*4-6,8-9,11-15H,2-3,7,10H2,1H3/t2*15-/m10/s1
InChIKeyRKBCAOSVJIVXFN-ZWZQDMJTSA-N
XLogP10.19
TPSA96.84 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.96
LogP ≤ 510.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze methyl 3-[2-[(4S)-7-thiophen-3-yl-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylate;methyl 3-[2-[(4R)-7-thiophen-3-yl-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylate with MolForge

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Related Compounds

methyl 3-[2-[(4R)-7-(2-methylphenyl)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylate
CID 159424478
methyl 3-[2-[(4R)-7-(N-methylanilino)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylate
CID 149173711
methyl 3-[2-[7-[cyclopentyl(methyl)amino]-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylate
CID 147554383
3-[2-[(4S)-7-(4-methylphenyl)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid
CID 153106852
3-[2-[(4S)-7-(4-chlorophenyl)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid
CID 147272814
3-[2-[(4R)-7-(2-methylthiophen-3-yl)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid
CID 147481768
methyl 3-[2-[(4R)-7-[(5-cyclopropyl-2-pyridinyl)-methylamino]-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylate
CID 147181349
3-[2-[(4R)-7-(5-fluoro-2-methoxyphenyl)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid
CID 147449382
methyl 3-[[7-(4-methylphenyl)-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylate
CID 155313811
3-[2-[7-(4-methylphenoxy)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid
CID 158359004
3-[2-[(4S)-7-(3-cyanophenyl)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid
CID 157425001
3-[2-[7-(N-methylanilino)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid
CID 159355880

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[(4S)-7-thiophen-3-yl-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylate;methyl 3-[2-[(4R)-7-thiophen-3-yl-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylate?
The IUPAC name of methyl 3-[2-[(4S)-7-thiophen-3-yl-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylate;methyl 3-[2-[(4R)-7-thiophen-3-yl-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylate (CID 160648099) is methyl 3-[2-[(4S)-7-thiophen-3-yl-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylate;methyl 3-[2-[(4R)-7-thiophen-3-yl-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylate.
What is the SMILES notation for methyl 3-[2-[(4S)-7-thiophen-3-yl-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylate;methyl 3-[2-[(4R)-7-thiophen-3-yl-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylate?
The canonical SMILES for methyl 3-[2-[(4S)-7-thiophen-3-yl-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylate;methyl 3-[2-[(4R)-7-thiophen-3-yl-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylate is COC(=O)c1ccncc1CC[C@@H]1CCOc2cc(-c3ccsc3)ccc21.COC(=O)c1ccncc1CC[C@H]1CCOc2cc(-c3ccsc3)ccc21.
What is the InChIKey of methyl 3-[2-[(4S)-7-thiophen-3-yl-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylate;methyl 3-[2-[(4R)-7-thiophen-3-yl-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylate?
The InChIKey is RKBCAOSVJIVXFN-ZWZQDMJTSA-N. The full InChI is InChI=1S/2C22H21NO3S/c2*1-25-22(24)20-6-9-23-13-17(20)3-2-15-7-10-26-21-12-16(4-5-19(15)21)18-8-11-27-14-18/h2*4-6,8-9,11-15H,2-3,7,10H2,1H3/t2*15-/m10/s1.
What are the key properties of methyl 3-[2-[(4S)-7-thiophen-3-yl-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylate;methyl 3-[2-[(4R)-7-thiophen-3-yl-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylate?
methyl 3-[2-[(4S)-7-thiophen-3-yl-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylate;methyl 3-[2-[(4R)-7-thiophen-3-yl-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylate has a molecular weight of 758.96 g/mol, XLogP of 10.19, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[(4S)-7-thiophen-3-yl-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylate;methyl 3-[2-[(4R)-7-thiophen-3-yl-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylate is sourced from PubChem (CID 160648099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).