ethyl 4-(2-amino-3-hydroxypropyl)-2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxylate;hydrochloride

C17H25ClN2O3S — CID 170892365

IUPACethyl 4-(2-amino-3-hydroxypropyl)-2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxylate;hydrochloride
SMILESCCOC(=O)c1c(CC(N)CO)c(C)n(Cc2cccs2)c1C.Cl
InChIInChI=1S/C17H24N2O3S.ClH/c1-4-22-17(21)16-12(3)19(9-14-6-5-7-23-14)11(2)15(16)8-13(18)10-20;/h5-7,13,20H,4,8-10,18H2,1-3H3;1H
InChIKeyDSRVTVHPRYDDPS-UHFFFAOYSA-N
MW372.92 g/mol
LogP2.68
Rot. Bonds7

About ethyl 4-(2-amino-3-hydroxypropyl)-2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxylate;hydrochloride

ethyl 4-(2-amino-3-hydroxypropyl)-2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxylate;hydrochloride (PubChem CID 170892365) has the molecular formula C17H25ClN2O3S and a molecular weight of 372.92 g/mol. Its IUPAC name is ethyl 4-(2-amino-3-hydroxypropyl)-2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxylate;hydrochloride.

Molecular Properties

Compound Nameethyl 4-(2-amino-3-hydroxypropyl)-2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxylate;hydrochloride
PubChem CID170892365
Molecular FormulaC17H25ClN2O3S
Molecular Weight372.92 g/mol
Exact Mass372.13
IUPAC Nameethyl 4-(2-amino-3-hydroxypropyl)-2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxylate;hydrochloride
SMILESCCOC(=O)c1c(CC(N)CO)c(C)n(Cc2cccs2)c1C.Cl
InChIInChI=1S/C17H24N2O3S.ClH/c1-4-22-17(21)16-12(3)19(9-14-6-5-7-23-14)11(2)15(16)8-13(18)10-20;/h5-7,13,20H,4,8-10,18H2,1-3H3;1H
InChIKeyDSRVTVHPRYDDPS-UHFFFAOYSA-N
XLogP2.68
TPSA77.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.92
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

diethyl 2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3,4-dicarboxylate
CID 170871938
ethyl 4-methyl-5-(2-methylpropyl)-6-oxo-1-(thiophen-2-ylmethyl)pyrimidine-2-carboxylate
CID 53348874
ethyl 2-bromo-5-formyl-3-(thiophen-2-ylmethyl)imidazole-4-carboxylate
CID 59815038
ethyl 1,5-dimethyl-4-(thiophen-2-ylmethyl)pyrazole-3-carboxylate
CID 166101775
methyl (2S)-2-amino-3-thiophen-2-ylpropanoate
CID 10899351
ethyl acetate;thiophen-2-ylmethanol
CID 160876049
ethyl 3-oxo-2-(thiophen-2-ylmethyl)butanoate
CID 19009734
ethyl 3-hydroxy-4-(2-thiophen-2-ylethylamino)butanoate
CID 103235530
ethyl 4,5-dimethyl-2-[[2-[(2S)-2-methylmorpholin-4-yl]acetyl]amino]-1-(thiophen-2-ylmethyl)pyrrole-3-carboxylate
CID 29464796
ethyl 2-[2,4-dioxo-3-(thiophen-2-ylmethyl)quinazolin-1-yl]acetate
CID 14458954
ethyl 5-phenyl-3-(thiophen-2-ylmethyl)-1,2-thiazole-4-carboxylate
CID 142742501
ethyl 2-[bis(thiophen-2-ylmethyl)amino]-2-oxoacetate
CID 166273196

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-amino-3-hydroxypropyl)-2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxylate;hydrochloride?
The IUPAC name of ethyl 4-(2-amino-3-hydroxypropyl)-2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxylate;hydrochloride (CID 170892365) is ethyl 4-(2-amino-3-hydroxypropyl)-2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxylate;hydrochloride.
What is the SMILES notation for ethyl 4-(2-amino-3-hydroxypropyl)-2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxylate;hydrochloride?
The canonical SMILES for ethyl 4-(2-amino-3-hydroxypropyl)-2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxylate;hydrochloride is CCOC(=O)c1c(CC(N)CO)c(C)n(Cc2cccs2)c1C.Cl.
What is the InChIKey of ethyl 4-(2-amino-3-hydroxypropyl)-2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxylate;hydrochloride?
The InChIKey is DSRVTVHPRYDDPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O3S.ClH/c1-4-22-17(21)16-12(3)19(9-14-6-5-7-23-14)11(2)15(16)8-13(18)10-20;/h5-7,13,20H,4,8-10,18H2,1-3H3;1H.
What are the key properties of ethyl 4-(2-amino-3-hydroxypropyl)-2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxylate;hydrochloride?
ethyl 4-(2-amino-3-hydroxypropyl)-2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxylate;hydrochloride has a molecular weight of 372.92 g/mol, XLogP of 2.68, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-amino-3-hydroxypropyl)-2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxylate;hydrochloride is sourced from PubChem (CID 170892365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).