methyl 3-[[(4S)-7-(3-fluorophenyl)sulfanyl-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylate

C23H21FN2O3S — CID 118598155

IUPACmethyl 3-[[(4S)-7-(3-fluorophenyl)sulfanyl-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylate
SMILESCOC(=O)c1ccncc1NC[C@H]1CCOc2cc(Sc3cccc(F)c3)ccc21
InChIInChI=1S/C23H21FN2O3S/c1-28-23(27)20-7-9-25-14-21(20)26-13-15-8-10-29-22-12-18(5-6-19(15)22)30-17-4-2-3-16(24)11-17/h2-7,9,11-12,14-15,26H,8,10,13H2,1H3/t15-/m1/s1
InChIKeyUHJJXULJVDAUJZ-OAHLLOKOSA-N
MW424.50 g/mol
LogP5.14
Rot. Bonds6

About methyl 3-[[(4S)-7-(3-fluorophenyl)sulfanyl-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylate

methyl 3-[[(4S)-7-(3-fluorophenyl)sulfanyl-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylate (PubChem CID 118598155) has the molecular formula C23H21FN2O3S and a molecular weight of 424.50 g/mol. Its IUPAC name is methyl 3-[[(4S)-7-(3-fluorophenyl)sulfanyl-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[(4S)-7-(3-fluorophenyl)sulfanyl-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylate
PubChem CID118598155
Molecular FormulaC23H21FN2O3S
Molecular Weight424.50 g/mol
Exact Mass424.13
IUPAC Namemethyl 3-[[(4S)-7-(3-fluorophenyl)sulfanyl-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylate
SMILESCOC(=O)c1ccncc1NC[C@H]1CCOc2cc(Sc3cccc(F)c3)ccc21
InChIInChI=1S/C23H21FN2O3S/c1-28-23(27)20-7-9-25-14-21(20)26-13-15-8-10-29-22-12-18(5-6-19(15)22)30-17-4-2-3-16(24)11-17/h2-7,9,11-12,14-15,26H,8,10,13H2,1H3/t15-/m1/s1
InChIKeyUHJJXULJVDAUJZ-OAHLLOKOSA-N
XLogP5.14
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.50
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 3-[[(4S)-7-(3-fluorophenyl)sulfanyl-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(4S)-7-(3-fluorophenyl)sulfanyl-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylate?
The IUPAC name of methyl 3-[[(4S)-7-(3-fluorophenyl)sulfanyl-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylate (CID 118598155) is methyl 3-[[(4S)-7-(3-fluorophenyl)sulfanyl-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylate.
What is the SMILES notation for methyl 3-[[(4S)-7-(3-fluorophenyl)sulfanyl-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylate?
The canonical SMILES for methyl 3-[[(4S)-7-(3-fluorophenyl)sulfanyl-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylate is COC(=O)c1ccncc1NC[C@H]1CCOc2cc(Sc3cccc(F)c3)ccc21.
What is the InChIKey of methyl 3-[[(4S)-7-(3-fluorophenyl)sulfanyl-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylate?
The InChIKey is UHJJXULJVDAUJZ-OAHLLOKOSA-N. The full InChI is InChI=1S/C23H21FN2O3S/c1-28-23(27)20-7-9-25-14-21(20)26-13-15-8-10-29-22-12-18(5-6-19(15)22)30-17-4-2-3-16(24)11-17/h2-7,9,11-12,14-15,26H,8,10,13H2,1H3/t15-/m1/s1.
What are the key properties of methyl 3-[[(4S)-7-(3-fluorophenyl)sulfanyl-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylate?
methyl 3-[[(4S)-7-(3-fluorophenyl)sulfanyl-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylate has a molecular weight of 424.50 g/mol, XLogP of 5.14, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(4S)-7-(3-fluorophenyl)sulfanyl-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylate is sourced from PubChem (CID 118598155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).