methyl 3-[(4-chloropyridine-3-carbonyl)amino]-3-thiophen-2-ylpropanoate

C14H13ClN2O3S — CID 81229017

IUPACmethyl 3-[(4-chloropyridine-3-carbonyl)amino]-3-thiophen-2-ylpropanoate
SMILESCOC(=O)CC(NC(=O)c1cnccc1Cl)c1cccs1
InChIInChI=1S/C14H13ClN2O3S/c1-20-13(18)7-11(12-3-2-6-21-12)17-14(19)9-8-16-5-4-10(9)15/h2-6,8,11H,7H2,1H3,(H,17,19)
InChIKeyAGCBVVSSBHQZCP-UHFFFAOYSA-N
MW324.79 g/mol
LogP2.83
Rot. Bonds5

About methyl 3-[(4-chloropyridine-3-carbonyl)amino]-3-thiophen-2-ylpropanoate

methyl 3-[(4-chloropyridine-3-carbonyl)amino]-3-thiophen-2-ylpropanoate (PubChem CID 81229017) has the molecular formula C14H13ClN2O3S and a molecular weight of 324.79 g/mol. Its IUPAC name is methyl 3-[(4-chloropyridine-3-carbonyl)amino]-3-thiophen-2-ylpropanoate.

Molecular Properties

Compound Namemethyl 3-[(4-chloropyridine-3-carbonyl)amino]-3-thiophen-2-ylpropanoate
PubChem CID81229017
Molecular FormulaC14H13ClN2O3S
Molecular Weight324.79 g/mol
Exact Mass324.03
IUPAC Namemethyl 3-[(4-chloropyridine-3-carbonyl)amino]-3-thiophen-2-ylpropanoate
SMILESCOC(=O)CC(NC(=O)c1cnccc1Cl)c1cccs1
InChIInChI=1S/C14H13ClN2O3S/c1-20-13(18)7-11(12-3-2-6-21-12)17-14(19)9-8-16-5-4-10(9)15/h2-6,8,11H,7H2,1H3,(H,17,19)
InChIKeyAGCBVVSSBHQZCP-UHFFFAOYSA-N
XLogP2.83
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.79
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[(3-chloropyridine-4-carbonyl)amino]-3-thiophen-2-ylpropanoate
CID 66482550
methyl 3-[(2-chlorofuran-3-carbonyl)amino]-3-thiophen-2-ylpropanoate
CID 106686047
3-[(3-chloropyridine-4-carbonyl)amino]-3-thiophen-2-ylpropanoic acid
CID 66482357
methyl 3-[(2-bromobenzoyl)amino]-3-thiophen-2-ylpropanoate
CID 42937932
3-chloro-N-(3-hydroxy-1-thiophen-2-ylpropyl)pyridine-4-carboxamide
CID 75393355
methyl 3-[[2-chloro-5-(diethylsulfamoyl)benzoyl]amino]-3-thiophen-2-ylpropanoate
CID 46603309
methyl 3-(isoquinolin-5-ylcarbamoylamino)-3-thiophen-2-ylpropanoate
CID 51115119
methyl 3-[(5-bromofuran-2-carbonyl)amino]-3-thiophen-2-ylpropanoate
CID 46515294
methyl (3S)-3-[(4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)amino]-3-thiophen-2-ylpropanoate
CID 92863564
4-chloro-N-[cyclopentyl(thiophen-2-yl)methyl]pyridine-3-carboxamide
CID 81228997
methyl 3-[(3-chloro-2-methylbenzoyl)amino]-3-pyridin-4-ylpropanoate
CID 119050142
methyl 3-[(3-chloro-2-methylpropanoyl)amino]-3-thiophen-2-ylpropanoate
CID 62728678

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-chloropyridine-3-carbonyl)amino]-3-thiophen-2-ylpropanoate?
The IUPAC name of methyl 3-[(4-chloropyridine-3-carbonyl)amino]-3-thiophen-2-ylpropanoate (CID 81229017) is methyl 3-[(4-chloropyridine-3-carbonyl)amino]-3-thiophen-2-ylpropanoate.
What is the SMILES notation for methyl 3-[(4-chloropyridine-3-carbonyl)amino]-3-thiophen-2-ylpropanoate?
The canonical SMILES for methyl 3-[(4-chloropyridine-3-carbonyl)amino]-3-thiophen-2-ylpropanoate is COC(=O)CC(NC(=O)c1cnccc1Cl)c1cccs1.
What is the InChIKey of methyl 3-[(4-chloropyridine-3-carbonyl)amino]-3-thiophen-2-ylpropanoate?
The InChIKey is AGCBVVSSBHQZCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O3S/c1-20-13(18)7-11(12-3-2-6-21-12)17-14(19)9-8-16-5-4-10(9)15/h2-6,8,11H,7H2,1H3,(H,17,19).
What are the key properties of methyl 3-[(4-chloropyridine-3-carbonyl)amino]-3-thiophen-2-ylpropanoate?
methyl 3-[(4-chloropyridine-3-carbonyl)amino]-3-thiophen-2-ylpropanoate has a molecular weight of 324.79 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-chloropyridine-3-carbonyl)amino]-3-thiophen-2-ylpropanoate is sourced from PubChem (CID 81229017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).