N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-2-methylsulfanylpyridine-3-carboxamide

C17H18N2O2S — CID 90635386

IUPACN-(3,4-dihydro-1H-isochromen-3-ylmethyl)-2-methylsulfanylpyridine-3-carboxamide
SMILESCSc1ncccc1C(=O)NCC1Cc2ccccc2CO1
InChIInChI=1S/C17H18N2O2S/c1-22-17-15(7-4-8-18-17)16(20)19-10-14-9-12-5-2-3-6-13(12)11-21-14/h2-8,14H,9-11H2,1H3,(H,19,20)
InChIKeyMANXGINITZNZPB-UHFFFAOYSA-N
MW314.41 g/mol
LogP2.67
Rot. Bonds4

About N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-2-methylsulfanylpyridine-3-carboxamide

N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-2-methylsulfanylpyridine-3-carboxamide (PubChem CID 90635386) has the molecular formula C17H18N2O2S and a molecular weight of 314.41 g/mol. Its IUPAC name is N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-2-methylsulfanylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-(3,4-dihydro-1H-isochromen-3-ylmethyl)-2-methylsulfanylpyridine-3-carboxamide
PubChem CID90635386
Molecular FormulaC17H18N2O2S
Molecular Weight314.41 g/mol
Exact Mass314.11
IUPAC NameN-(3,4-dihydro-1H-isochromen-3-ylmethyl)-2-methylsulfanylpyridine-3-carboxamide
SMILESCSc1ncccc1C(=O)NCC1Cc2ccccc2CO1
InChIInChI=1S/C17H18N2O2S/c1-22-17-15(7-4-8-18-17)16(20)19-10-14-9-12-5-2-3-6-13(12)11-21-14/h2-8,14H,9-11H2,1H3,(H,19,20)
InChIKeyMANXGINITZNZPB-UHFFFAOYSA-N
XLogP2.67
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-N-methyl-2-methylsulfanylpyridine-3-carboxamide
CID 90635835
N-[[(3S)-3,4-dihydro-1H-isochromen-3-yl]methyl]-5-methyl-1,2-oxazole-4-carboxamide
CID 100751269
N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-1-methyl-2-oxopyridine-3-carboxamide
CID 90635122
N-ethyl-2-methylsulfanylpyridine-3-carboxamide
CID 18712295
N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-3-fluorobenzamide
CID 90635197
N-[[(3R)-3,4-dihydro-1H-isochromen-3-yl]methyl]-4-methylthiadiazole-5-carboxamide
CID 100751090
N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-2-(4-fluorophenyl)acetamide
CID 90635248
N-[[(3S)-3,4-dihydro-1H-isochromen-3-yl]methyl]-3,5-dimethoxybenzamide
CID 100750944
4-butoxy-N-(3,4-dihydro-1H-isochromen-3-ylmethyl)benzamide
CID 90635191
N-(2-methylprop-2-enyl)-2-methylsulfanylpyridine-3-carboxamide
CID 114618909
N-[(2R)-2-hydroxypropyl]-2-methylsulfanylpyridine-3-carboxamide
CID 83032320
N-cyclopropyl-2-methylsulfanylpyridine-3-carboxamide
CID 26736800

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-2-methylsulfanylpyridine-3-carboxamide?
The IUPAC name of N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-2-methylsulfanylpyridine-3-carboxamide (CID 90635386) is N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-2-methylsulfanylpyridine-3-carboxamide.
What is the SMILES notation for N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-2-methylsulfanylpyridine-3-carboxamide?
The canonical SMILES for N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-2-methylsulfanylpyridine-3-carboxamide is CSc1ncccc1C(=O)NCC1Cc2ccccc2CO1.
What is the InChIKey of N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-2-methylsulfanylpyridine-3-carboxamide?
The InChIKey is MANXGINITZNZPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O2S/c1-22-17-15(7-4-8-18-17)16(20)19-10-14-9-12-5-2-3-6-13(12)11-21-14/h2-8,14H,9-11H2,1H3,(H,19,20).
What are the key properties of N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-2-methylsulfanylpyridine-3-carboxamide?
N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-2-methylsulfanylpyridine-3-carboxamide has a molecular weight of 314.41 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-2-methylsulfanylpyridine-3-carboxamide is sourced from PubChem (CID 90635386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).