(2S)-2-(3,4-dimethoxyphenyl)sulfanyl-N-(pyridin-2-ylmethyl)propanamide

C17H20N2O3S — CID 94020280

IUPAC(2S)-2-(3,4-dimethoxyphenyl)sulfanyl-N-(pyridin-2-ylmethyl)propanamide
SMILESCOc1ccc(S[C@@H](C)C(=O)NCc2ccccn2)cc1OC
InChIInChI=1S/C17H20N2O3S/c1-12(17(20)19-11-13-6-4-5-9-18-13)23-14-7-8-15(21-2)16(10-14)22-3/h4-10,12H,11H2,1-3H3,(H,19,20)/t12-/m0/s1
InChIKeyZMFYELLCISQNFB-LBPRGKRZSA-N
MW332.43 g/mol
LogP2.90
Rot. Bonds7

About (2S)-2-(3,4-dimethoxyphenyl)sulfanyl-N-(pyridin-2-ylmethyl)propanamide

(2S)-2-(3,4-dimethoxyphenyl)sulfanyl-N-(pyridin-2-ylmethyl)propanamide (PubChem CID 94020280) has the molecular formula C17H20N2O3S and a molecular weight of 332.43 g/mol. Its IUPAC name is (2S)-2-(3,4-dimethoxyphenyl)sulfanyl-N-(pyridin-2-ylmethyl)propanamide.

Molecular Properties

Compound Name(2S)-2-(3,4-dimethoxyphenyl)sulfanyl-N-(pyridin-2-ylmethyl)propanamide
PubChem CID94020280
Molecular FormulaC17H20N2O3S
Molecular Weight332.43 g/mol
Exact Mass332.12
IUPAC Name(2S)-2-(3,4-dimethoxyphenyl)sulfanyl-N-(pyridin-2-ylmethyl)propanamide
SMILESCOc1ccc(S[C@@H](C)C(=O)NCc2ccccn2)cc1OC
InChIInChI=1S/C17H20N2O3S/c1-12(17(20)19-11-13-6-4-5-9-18-13)23-14-7-8-15(21-2)16(10-14)22-3/h4-10,12H,11H2,1-3H3,(H,19,20)/t12-/m0/s1
InChIKeyZMFYELLCISQNFB-LBPRGKRZSA-N
XLogP2.90
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-phenylsulfanyl-N-(pyridin-2-ylmethyl)propanamide
CID 28771750
2-(3,4-dimethoxyphenyl)sulfanyl-N-[(4-ethoxyphenyl)methyl]propanamide
CID 46763937
(2S)-2-(3,4-dimethoxyphenyl)sulfanyl-N-(2-methoxyphenyl)propanamide
CID 28632787
(2R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3,4-dimethoxyphenyl)sulfanylpropanamide
CID 93487637
(2S)-2-(3,4-dimethoxyphenyl)sulfanyl-N-[2-(dimethylamino)ethyl]propanamide
CID 94013189
2-(3,4-dimethoxyphenyl)sulfanyl-N-prop-2-enylpropanamide
CID 43885751
(2S)-2-(3,4-dimethoxyphenyl)sulfanyl-N-phenylpropanamide
CID 92674042
1-(3,4-dimethoxyphenyl)-3-(pyridin-2-ylmethyl)urea
CID 971285
N-[(2-methoxyphenyl)methyl]-2-pyrimidin-2-ylsulfanylpropanamide
CID 51234035
(2S)-2-(3,4-dimethoxyphenyl)sulfanyl-N-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]propanamide
CID 92678294
(2R)-2-(3,4-dimethoxyphenyl)sulfanyl-N-[4-(pyridin-2-ylsulfamoyl)phenyl]propanamide
CID 28565199
(2S)-N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-2-(3,4-dimethoxyphenyl)sulfanylpropanamide
CID 93487492

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3,4-dimethoxyphenyl)sulfanyl-N-(pyridin-2-ylmethyl)propanamide?
The IUPAC name of (2S)-2-(3,4-dimethoxyphenyl)sulfanyl-N-(pyridin-2-ylmethyl)propanamide (CID 94020280) is (2S)-2-(3,4-dimethoxyphenyl)sulfanyl-N-(pyridin-2-ylmethyl)propanamide.
What is the SMILES notation for (2S)-2-(3,4-dimethoxyphenyl)sulfanyl-N-(pyridin-2-ylmethyl)propanamide?
The canonical SMILES for (2S)-2-(3,4-dimethoxyphenyl)sulfanyl-N-(pyridin-2-ylmethyl)propanamide is COc1ccc(S[C@@H](C)C(=O)NCc2ccccn2)cc1OC.
What is the InChIKey of (2S)-2-(3,4-dimethoxyphenyl)sulfanyl-N-(pyridin-2-ylmethyl)propanamide?
The InChIKey is ZMFYELLCISQNFB-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H20N2O3S/c1-12(17(20)19-11-13-6-4-5-9-18-13)23-14-7-8-15(21-2)16(10-14)22-3/h4-10,12H,11H2,1-3H3,(H,19,20)/t12-/m0/s1.
What are the key properties of (2S)-2-(3,4-dimethoxyphenyl)sulfanyl-N-(pyridin-2-ylmethyl)propanamide?
(2S)-2-(3,4-dimethoxyphenyl)sulfanyl-N-(pyridin-2-ylmethyl)propanamide has a molecular weight of 332.43 g/mol, XLogP of 2.90, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3,4-dimethoxyphenyl)sulfanyl-N-(pyridin-2-ylmethyl)propanamide is sourced from PubChem (CID 94020280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).