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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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).