[2-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-oxoethyl] 2-pyrrolidin-1-ylpyridine-3-carboxylate

C18H20ClN3O3S — CID 35611700

IUPAC[2-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-oxoethyl] 2-pyrrolidin-1-ylpyridine-3-carboxylate
SMILESCN(Cc1ccc(Cl)s1)C(=O)COC(=O)c1cccnc1N1CCCC1
InChIInChI=1S/C18H20ClN3O3S/c1-21(11-13-6-7-15(19)26-13)16(23)12-25-18(24)14-5-4-8-20-17(14)22-9-2-3-10-22/h4-8H,2-3,9-12H2,1H3
InChIKeyRMLAFVAVGYRVTQ-UHFFFAOYSA-N
MW393.90 g/mol
LogP3.21
Rot. Bonds6

About [2-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-oxoethyl] 2-pyrrolidin-1-ylpyridine-3-carboxylate

[2-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-oxoethyl] 2-pyrrolidin-1-ylpyridine-3-carboxylate (PubChem CID 35611700) has the molecular formula C18H20ClN3O3S and a molecular weight of 393.90 g/mol. Its IUPAC name is [2-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-oxoethyl] 2-pyrrolidin-1-ylpyridine-3-carboxylate.

Molecular Properties

Compound Name[2-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-oxoethyl] 2-pyrrolidin-1-ylpyridine-3-carboxylate
PubChem CID35611700
Molecular FormulaC18H20ClN3O3S
Molecular Weight393.90 g/mol
Exact Mass393.09
IUPAC Name[2-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-oxoethyl] 2-pyrrolidin-1-ylpyridine-3-carboxylate
SMILESCN(Cc1ccc(Cl)s1)C(=O)COC(=O)c1cccnc1N1CCCC1
InChIInChI=1S/C18H20ClN3O3S/c1-21(11-13-6-7-15(19)26-13)16(23)12-25-18(24)14-5-4-8-20-17(14)22-9-2-3-10-22/h4-8H,2-3,9-12H2,1H3
InChIKeyRMLAFVAVGYRVTQ-UHFFFAOYSA-N
XLogP3.21
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.90
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-oxoethyl] 2-chloropyridine-3-carboxylate
CID 55357774
[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-pyrrolidin-1-ylpyridine-3-carboxylate
CID 18157997
[2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl] 2-morpholin-4-ylpyridine-3-carboxylate
CID 35188399
N-[(5-chlorothiophen-2-yl)methyl]-2-piperidin-1-yl-N-prop-2-enylpyridine-3-carboxamide
CID 55756311
[2-(azocan-1-yl)-2-oxoethyl] 2-pyrrolidin-1-ylpyridine-3-carboxylate
CID 55441256
[2-oxo-2-(propan-2-ylamino)ethyl] 2-pyrrolidin-1-ylpyridine-3-carboxylate
CID 35188829
2-ethoxyethyl 2-pyrrolidin-1-ylpyridine-3-carboxylate
CID 55569349
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 2-pyrrolidin-1-ylpyridine-3-carboxylate
CID 55441306
[2-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate
CID 55358103
[2-(4-ethoxycarbonylpiperidin-1-yl)-2-oxoethyl] 2-pyrrolidin-1-ylpyridine-3-carboxylate
CID 55441207
N-[(5-chlorothiophen-2-yl)methyl]-N-methyl-2-(4-methylphenoxy)acetamide
CID 78791448
[2-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-oxoethyl] 2-nitrocyclopropane-1-carboxylate
CID 55999835

Frequently Asked Questions

What is the IUPAC name of [2-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-oxoethyl] 2-pyrrolidin-1-ylpyridine-3-carboxylate?
The IUPAC name of [2-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-oxoethyl] 2-pyrrolidin-1-ylpyridine-3-carboxylate (CID 35611700) is [2-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-oxoethyl] 2-pyrrolidin-1-ylpyridine-3-carboxylate.
What is the SMILES notation for [2-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-oxoethyl] 2-pyrrolidin-1-ylpyridine-3-carboxylate?
The canonical SMILES for [2-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-oxoethyl] 2-pyrrolidin-1-ylpyridine-3-carboxylate is CN(Cc1ccc(Cl)s1)C(=O)COC(=O)c1cccnc1N1CCCC1.
What is the InChIKey of [2-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-oxoethyl] 2-pyrrolidin-1-ylpyridine-3-carboxylate?
The InChIKey is RMLAFVAVGYRVTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3O3S/c1-21(11-13-6-7-15(19)26-13)16(23)12-25-18(24)14-5-4-8-20-17(14)22-9-2-3-10-22/h4-8H,2-3,9-12H2,1H3.
What are the key properties of [2-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-oxoethyl] 2-pyrrolidin-1-ylpyridine-3-carboxylate?
[2-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-oxoethyl] 2-pyrrolidin-1-ylpyridine-3-carboxylate has a molecular weight of 393.90 g/mol, XLogP of 3.21, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-oxoethyl] 2-pyrrolidin-1-ylpyridine-3-carboxylate is sourced from PubChem (CID 35611700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).