(2S)-N-[(3S,4S)-4-methylsulfanyl-3,4-dihydro-2H-chromen-3-yl]-2-phenylpropanamide

C19H21NO2S — CID 146234615

IUPAC(2S)-N-[(3S,4S)-4-methylsulfanyl-3,4-dihydro-2H-chromen-3-yl]-2-phenylpropanamide
SMILESCS[C@H]1c2ccccc2OC[C@@H]1NC(=O)[C@@H](C)c1ccccc1
InChIInChI=1S/C19H21NO2S/c1-13(14-8-4-3-5-9-14)19(21)20-16-12-22-17-11-7-6-10-15(17)18(16)23-2/h3-11,13,16,18H,12H2,1-2H3,(H,20,21)/t13-,16-,18-/m0/s1
InChIKeyWNXCPTZKZWNCGE-OWQGQXMQSA-N
MW327.45 g/mol
LogP3.77
Rot. Bonds4

About (2S)-N-[(3S,4S)-4-methylsulfanyl-3,4-dihydro-2H-chromen-3-yl]-2-phenylpropanamide

(2S)-N-[(3S,4S)-4-methylsulfanyl-3,4-dihydro-2H-chromen-3-yl]-2-phenylpropanamide (PubChem CID 146234615) has the molecular formula C19H21NO2S and a molecular weight of 327.45 g/mol. Its IUPAC name is (2S)-N-[(3S,4S)-4-methylsulfanyl-3,4-dihydro-2H-chromen-3-yl]-2-phenylpropanamide.

Molecular Properties

Compound Name(2S)-N-[(3S,4S)-4-methylsulfanyl-3,4-dihydro-2H-chromen-3-yl]-2-phenylpropanamide
PubChem CID146234615
Molecular FormulaC19H21NO2S
Molecular Weight327.45 g/mol
Exact Mass327.13
IUPAC Name(2S)-N-[(3S,4S)-4-methylsulfanyl-3,4-dihydro-2H-chromen-3-yl]-2-phenylpropanamide
SMILESCS[C@H]1c2ccccc2OC[C@@H]1NC(=O)[C@@H](C)c1ccccc1
InChIInChI=1S/C19H21NO2S/c1-13(14-8-4-3-5-9-14)19(21)20-16-12-22-17-11-7-6-10-15(17)18(16)23-2/h3-11,13,16,18H,12H2,1-2H3,(H,20,21)/t13-,16-,18-/m0/s1
InChIKeyWNXCPTZKZWNCGE-OWQGQXMQSA-N
XLogP3.77
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.45
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-N-[(3S,4S)-4-(methylamino)-3,4-dihydro-2H-chromen-3-yl]-2-phenylpropanamide
CID 134521718
N-[(3R,4R)-4-methylsulfonyl-3,4-dihydro-2H-chromen-3-yl]-2-phenylpropanamide
CID 134521738
(2S)-N-[4-(dimethylamino)-3,4-dihydro-2H-chromen-3-yl]-2-(4-fluorophenyl)propanamide
CID 134536633
2-(4-fluorophenyl)-N-(4-methylsulfonyl-3,4-dihydro-2H-chromen-3-yl)propanamide
CID 172873483
(2R)-N-[(2S,3S)-3-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]-2-phenylpropanamide
CID 18646616
N-[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-phenylpropanamide
CID 70273214
1-[(3R,4R)-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]-3-[(1S)-1-(4-phenylphenyl)ethyl]urea
CID 166350491
(2R)-2-amino-N-(2,3-dihydro-1-benzofuran-3-yl)-3-methylbutanamide
CID 79012503
1-(2,3-dihydro-1-benzofuran-3-yl)-3-(2-methylsulfanylcyclopentyl)urea
CID 71990385
2-(2,3-dihydro-1-benzofuran-3-ylamino)-N-phenylpropanamide
CID 62064676
tert-butyl N-[(2R)-2-[[(2S)-2-phenylpropanoyl]amino]-2,3-dihydro-1H-inden-1-yl]carbamate
CID 130292738
cis-(1S,3R)-3-[[(2S)-2-phenylpropanoyl]amino]cyclopentane-1-carboxylic acid
CID 120690493

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3S,4S)-4-methylsulfanyl-3,4-dihydro-2H-chromen-3-yl]-2-phenylpropanamide?
The IUPAC name of (2S)-N-[(3S,4S)-4-methylsulfanyl-3,4-dihydro-2H-chromen-3-yl]-2-phenylpropanamide (CID 146234615) is (2S)-N-[(3S,4S)-4-methylsulfanyl-3,4-dihydro-2H-chromen-3-yl]-2-phenylpropanamide.
What is the SMILES notation for (2S)-N-[(3S,4S)-4-methylsulfanyl-3,4-dihydro-2H-chromen-3-yl]-2-phenylpropanamide?
The canonical SMILES for (2S)-N-[(3S,4S)-4-methylsulfanyl-3,4-dihydro-2H-chromen-3-yl]-2-phenylpropanamide is CS[C@H]1c2ccccc2OC[C@@H]1NC(=O)[C@@H](C)c1ccccc1.
What is the InChIKey of (2S)-N-[(3S,4S)-4-methylsulfanyl-3,4-dihydro-2H-chromen-3-yl]-2-phenylpropanamide?
The InChIKey is WNXCPTZKZWNCGE-OWQGQXMQSA-N. The full InChI is InChI=1S/C19H21NO2S/c1-13(14-8-4-3-5-9-14)19(21)20-16-12-22-17-11-7-6-10-15(17)18(16)23-2/h3-11,13,16,18H,12H2,1-2H3,(H,20,21)/t13-,16-,18-/m0/s1.
What are the key properties of (2S)-N-[(3S,4S)-4-methylsulfanyl-3,4-dihydro-2H-chromen-3-yl]-2-phenylpropanamide?
(2S)-N-[(3S,4S)-4-methylsulfanyl-3,4-dihydro-2H-chromen-3-yl]-2-phenylpropanamide has a molecular weight of 327.45 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(3S,4S)-4-methylsulfanyl-3,4-dihydro-2H-chromen-3-yl]-2-phenylpropanamide is sourced from PubChem (CID 146234615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).