ethyl-[(2S)-1-(ethylamino)-1-oxopropan-2-yl]-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]azanium

C20H29N2O3S+ — CID 8924086

IUPACethyl-[(2S)-1-(ethylamino)-1-oxopropan-2-yl]-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]azanium
SMILESCCNC(=O)[C@H](C)[NH+](CC)Cc1ccc(OCc2cccs2)c(OC)c1
InChIInChI=1S/C20H28N2O3S/c1-5-21-20(23)15(3)22(6-2)13-16-9-10-18(19(12-16)24-4)25-14-17-8-7-11-26-17/h7-12,15H,5-6,13-14H2,1-4H3,(H,21,23)/p+1/t15-/m0/s1
InChIKeyWJKWUWYEPCUYHE-HNNXBMFYSA-O
MW377.53 g/mol
LogP2.27
Rot. Bonds10

About ethyl-[(2S)-1-(ethylamino)-1-oxopropan-2-yl]-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]azanium

ethyl-[(2S)-1-(ethylamino)-1-oxopropan-2-yl]-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]azanium (PubChem CID 8924086) has the molecular formula C20H29N2O3S+ and a molecular weight of 377.53 g/mol. Its IUPAC name is ethyl-[(2S)-1-(ethylamino)-1-oxopropan-2-yl]-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]azanium.

Molecular Properties

Compound Nameethyl-[(2S)-1-(ethylamino)-1-oxopropan-2-yl]-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]azanium
PubChem CID8924086
Molecular FormulaC20H29N2O3S+
Molecular Weight377.53 g/mol
Exact Mass377.19
IUPAC Nameethyl-[(2S)-1-(ethylamino)-1-oxopropan-2-yl]-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]azanium
SMILESCCNC(=O)[C@H](C)[NH+](CC)Cc1ccc(OCc2cccs2)c(OC)c1
InChIInChI=1S/C20H28N2O3S/c1-5-21-20(23)15(3)22(6-2)13-16-9-10-18(19(12-16)24-4)25-14-17-8-7-11-26-17/h7-12,15H,5-6,13-14H2,1-4H3,(H,21,23)/p+1/t15-/m0/s1
InChIKeyWJKWUWYEPCUYHE-HNNXBMFYSA-O
XLogP2.27
TPSA52.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.53
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze ethyl-[(2S)-1-(ethylamino)-1-oxopropan-2-yl]-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]azanium with MolForge

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Related Compounds

ethyl-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]azanium
CID 8924090
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl]-ethyl-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]azanium
CID 8924053
(2S)-N-cyclopropyl-2-[ethyl-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]amino]propanamide
CID 8924044
ethyl-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]-[2-(2-methylanilino)-2-oxoethyl]azanium
CID 8744954
2-[[4-(chloromethyl)-2-methoxyphenoxy]methyl]thiophene
CID 29272309
1-[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]butan-2-amine
CID 60908354
4-ethoxy-N-ethyl-3-methoxy-N-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]benzamide
CID 27863365
2-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methylamino]butan-1-ol;hydrochloride
CID 17290099
(1R)-1-[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]ethanol
CID 63364423
N,N,N'-triethyl-N'-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]pentanediamide
CID 56522009
4-[[ethyl-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]amino]methyl]benzamide
CID 17468464
2-amino-N-ethyl-N-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]pentanamide
CID 119271670

Frequently Asked Questions

What is the IUPAC name of ethyl-[(2S)-1-(ethylamino)-1-oxopropan-2-yl]-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]azanium?
The IUPAC name of ethyl-[(2S)-1-(ethylamino)-1-oxopropan-2-yl]-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]azanium (CID 8924086) is ethyl-[(2S)-1-(ethylamino)-1-oxopropan-2-yl]-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]azanium.
What is the SMILES notation for ethyl-[(2S)-1-(ethylamino)-1-oxopropan-2-yl]-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]azanium?
The canonical SMILES for ethyl-[(2S)-1-(ethylamino)-1-oxopropan-2-yl]-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]azanium is CCNC(=O)[C@H](C)[NH+](CC)Cc1ccc(OCc2cccs2)c(OC)c1.
What is the InChIKey of ethyl-[(2S)-1-(ethylamino)-1-oxopropan-2-yl]-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]azanium?
The InChIKey is WJKWUWYEPCUYHE-HNNXBMFYSA-O. The full InChI is InChI=1S/C20H28N2O3S/c1-5-21-20(23)15(3)22(6-2)13-16-9-10-18(19(12-16)24-4)25-14-17-8-7-11-26-17/h7-12,15H,5-6,13-14H2,1-4H3,(H,21,23)/p+1/t15-/m0/s1.
What are the key properties of ethyl-[(2S)-1-(ethylamino)-1-oxopropan-2-yl]-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]azanium?
ethyl-[(2S)-1-(ethylamino)-1-oxopropan-2-yl]-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]azanium has a molecular weight of 377.53 g/mol, XLogP of 2.27, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-[(2S)-1-(ethylamino)-1-oxopropan-2-yl]-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]azanium is sourced from PubChem (CID 8924086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).