ethyl 1-methyl-4-[(2-thiomorpholin-3-ylacetyl)amino]pyrrole-2-carboxylate;hydrochloride

C14H22ClN3O3S — CID 119940391

IUPACethyl 1-methyl-4-[(2-thiomorpholin-3-ylacetyl)amino]pyrrole-2-carboxylate;hydrochloride
SMILESCCOC(=O)c1cc(NC(=O)CC2CSCCN2)cn1C.Cl
InChIInChI=1S/C14H21N3O3S.ClH/c1-3-20-14(19)12-6-10(8-17(12)2)16-13(18)7-11-9-21-5-4-15-11;/h6,8,11,15H,3-5,7,9H2,1-2H3,(H,16,18);1H
InChIKeyZKLYYSVMQGIUJC-UHFFFAOYSA-N
MW347.87 g/mol
LogP1.66
Rot. Bonds5

About ethyl 1-methyl-4-[(2-thiomorpholin-3-ylacetyl)amino]pyrrole-2-carboxylate;hydrochloride

ethyl 1-methyl-4-[(2-thiomorpholin-3-ylacetyl)amino]pyrrole-2-carboxylate;hydrochloride (PubChem CID 119940391) has the molecular formula C14H22ClN3O3S and a molecular weight of 347.87 g/mol. Its IUPAC name is ethyl 1-methyl-4-[(2-thiomorpholin-3-ylacetyl)amino]pyrrole-2-carboxylate;hydrochloride.

Molecular Properties

Compound Nameethyl 1-methyl-4-[(2-thiomorpholin-3-ylacetyl)amino]pyrrole-2-carboxylate;hydrochloride
PubChem CID119940391
Molecular FormulaC14H22ClN3O3S
Molecular Weight347.87 g/mol
Exact Mass347.11
IUPAC Nameethyl 1-methyl-4-[(2-thiomorpholin-3-ylacetyl)amino]pyrrole-2-carboxylate;hydrochloride
SMILESCCOC(=O)c1cc(NC(=O)CC2CSCCN2)cn1C.Cl
InChIInChI=1S/C14H21N3O3S.ClH/c1-3-20-14(19)12-6-10(8-17(12)2)16-13(18)7-11-9-21-5-4-15-11;/h6,8,11,15H,3-5,7,9H2,1-2H3,(H,16,18);1H
InChIKeyZKLYYSVMQGIUJC-UHFFFAOYSA-N
XLogP1.66
TPSA72.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.87
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3,5-dimethylphenyl)-2-thiomorpholin-3-ylacetamide;hydrochloride
CID 119935026
N-(3,5-difluorophenyl)-2-thiomorpholin-3-ylacetamide;hydrochloride
CID 119935785
ethyl 4-(ethylamino)-3-[(2-thiomorpholin-3-ylacetyl)amino]benzoate
CID 119934972
ethyl 4-(3-aminopropanoylamino)-1-methylpyrrole-2-carboxylate
CID 119342719
N-[3-[(2-thiomorpholin-3-ylacetyl)amino]phenyl]propanamide
CID 66422073
2-thiomorpholin-3-yl-N-[4-(trifluoromethoxy)phenyl]acetamide;hydrochloride
CID 119934992
N-(1-ethyl-6-oxo-3-pyridinyl)-2-thiomorpholin-3-ylacetamide
CID 66421642
ethyl 4-[(1-aminocyclopropanecarbonyl)amino]-1-methylpyrrole-2-carboxylate;hydrochloride
CID 119817091
N-(4-methyl-3-sulfamoylphenyl)-2-thiomorpholin-3-ylacetamide;hydrochloride
CID 119935518
N-(4-tert-butylphenyl)-2-thiomorpholin-3-ylacetamide;hydrochloride
CID 119934945
N-(3-iodo-4-methylphenyl)-2-thiomorpholin-3-ylacetamide
CID 66422026
N-(4-fluoro-3-methylphenyl)-2-thiomorpholin-3-ylacetamide
CID 66420709

Frequently Asked Questions

What is the IUPAC name of ethyl 1-methyl-4-[(2-thiomorpholin-3-ylacetyl)amino]pyrrole-2-carboxylate;hydrochloride?
The IUPAC name of ethyl 1-methyl-4-[(2-thiomorpholin-3-ylacetyl)amino]pyrrole-2-carboxylate;hydrochloride (CID 119940391) is ethyl 1-methyl-4-[(2-thiomorpholin-3-ylacetyl)amino]pyrrole-2-carboxylate;hydrochloride.
What is the SMILES notation for ethyl 1-methyl-4-[(2-thiomorpholin-3-ylacetyl)amino]pyrrole-2-carboxylate;hydrochloride?
The canonical SMILES for ethyl 1-methyl-4-[(2-thiomorpholin-3-ylacetyl)amino]pyrrole-2-carboxylate;hydrochloride is CCOC(=O)c1cc(NC(=O)CC2CSCCN2)cn1C.Cl.
What is the InChIKey of ethyl 1-methyl-4-[(2-thiomorpholin-3-ylacetyl)amino]pyrrole-2-carboxylate;hydrochloride?
The InChIKey is ZKLYYSVMQGIUJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3S.ClH/c1-3-20-14(19)12-6-10(8-17(12)2)16-13(18)7-11-9-21-5-4-15-11;/h6,8,11,15H,3-5,7,9H2,1-2H3,(H,16,18);1H.
What are the key properties of ethyl 1-methyl-4-[(2-thiomorpholin-3-ylacetyl)amino]pyrrole-2-carboxylate;hydrochloride?
ethyl 1-methyl-4-[(2-thiomorpholin-3-ylacetyl)amino]pyrrole-2-carboxylate;hydrochloride has a molecular weight of 347.87 g/mol, XLogP of 1.66, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-methyl-4-[(2-thiomorpholin-3-ylacetyl)amino]pyrrole-2-carboxylate;hydrochloride is sourced from PubChem (CID 119940391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).