N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-3-(2-methylphenoxy)propanamide

C19H21NO2S — CID 25442457

IUPACN-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-3-(2-methylphenoxy)propanamide
SMILESCc1ccccc1OCCC(=O)N[C@@H]1CCSc2ccccc21
InChIInChI=1S/C19H21NO2S/c1-14-6-2-4-8-17(14)22-12-10-19(21)20-16-11-13-23-18-9-5-3-7-15(16)18/h2-9,16H,10-13H2,1H3,(H,20,21)/t16-/m1/s1
InChIKeyZEDMABGIGPMCFA-MRXNPFEDSA-N
MW327.45 g/mol
LogP4.12
Rot. Bonds5

About N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-3-(2-methylphenoxy)propanamide

N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-3-(2-methylphenoxy)propanamide (PubChem CID 25442457) has the molecular formula C19H21NO2S and a molecular weight of 327.45 g/mol. Its IUPAC name is N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-3-(2-methylphenoxy)propanamide.

Molecular Properties

Compound NameN-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-3-(2-methylphenoxy)propanamide
PubChem CID25442457
Molecular FormulaC19H21NO2S
Molecular Weight327.45 g/mol
Exact Mass327.13
IUPAC NameN-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-3-(2-methylphenoxy)propanamide
SMILESCc1ccccc1OCCC(=O)N[C@@H]1CCSc2ccccc21
InChIInChI=1S/C19H21NO2S/c1-14-6-2-4-8-17(14)22-12-10-19(21)20-16-11-13-23-18-9-5-3-7-15(16)18/h2-9,16H,10-13H2,1H3,(H,20,21)/t16-/m1/s1
InChIKeyZEDMABGIGPMCFA-MRXNPFEDSA-N
XLogP4.12
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.45
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2-methylphenoxy)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide
CID 2098951
N-(3,4-dihydro-2H-thiochromen-4-yl)-3-(propan-2-ylamino)propanamide
CID 60854166
3-(2-ethoxyphenoxy)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide
CID 8015031
2-(2-methylphenoxy)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
CID 16545520
N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-2-(3,4,5-trimethoxyphenyl)acetamide
CID 7678552
N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-2-(4-fluorophenyl)acetamide
CID 8933642
N-(3,4-dihydro-2H-thiochromen-4-yl)-2-(3-methylphenoxy)acetamide
CID 18193172
3-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-1-[(2S)-1-methoxypropan-2-yl]-1-methylurea
CID 97311689
N-methyl-3-(2-methylphenoxy)propanamide
CID 60637088
N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-2,5-dimethylthiophene-3-carboxamide
CID 8893170
2-(4-chlorophenoxy)-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]acetamide
CID 7678588
N-cyclopentyl-3-(2,3-dimethylphenoxy)propanamide
CID 60737583

Frequently Asked Questions

What is the IUPAC name of N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-3-(2-methylphenoxy)propanamide?
The IUPAC name of N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-3-(2-methylphenoxy)propanamide (CID 25442457) is N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-3-(2-methylphenoxy)propanamide.
What is the SMILES notation for N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-3-(2-methylphenoxy)propanamide?
The canonical SMILES for N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-3-(2-methylphenoxy)propanamide is Cc1ccccc1OCCC(=O)N[C@@H]1CCSc2ccccc21.
What is the InChIKey of N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-3-(2-methylphenoxy)propanamide?
The InChIKey is ZEDMABGIGPMCFA-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H21NO2S/c1-14-6-2-4-8-17(14)22-12-10-19(21)20-16-11-13-23-18-9-5-3-7-15(16)18/h2-9,16H,10-13H2,1H3,(H,20,21)/t16-/m1/s1.
What are the key properties of N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-3-(2-methylphenoxy)propanamide?
N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-3-(2-methylphenoxy)propanamide has a molecular weight of 327.45 g/mol, XLogP of 4.12, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-3-(2-methylphenoxy)propanamide is sourced from PubChem (CID 25442457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).