methyl 2-[(4-chlorophenyl)methyl-(4-cyanothiophene-2-carbonyl)amino]acetate

C16H13ClN2O3S — CID 71859445

IUPACmethyl 2-[(4-chlorophenyl)methyl-(4-cyanothiophene-2-carbonyl)amino]acetate
SMILESCOC(=O)CN(Cc1ccc(Cl)cc1)C(=O)c1cc(C#N)cs1
InChIInChI=1S/C16H13ClN2O3S/c1-22-15(20)9-19(8-11-2-4-13(17)5-3-11)16(21)14-6-12(7-18)10-23-14/h2-6,10H,8-9H2,1H3
InChIKeyALJFHFHMIHKCRM-UHFFFAOYSA-N
MW348.81 g/mol
LogP3.09
Rot. Bonds5

About methyl 2-[(4-chlorophenyl)methyl-(4-cyanothiophene-2-carbonyl)amino]acetate

methyl 2-[(4-chlorophenyl)methyl-(4-cyanothiophene-2-carbonyl)amino]acetate (PubChem CID 71859445) has the molecular formula C16H13ClN2O3S and a molecular weight of 348.81 g/mol. Its IUPAC name is methyl 2-[(4-chlorophenyl)methyl-(4-cyanothiophene-2-carbonyl)amino]acetate.

Molecular Properties

Compound Namemethyl 2-[(4-chlorophenyl)methyl-(4-cyanothiophene-2-carbonyl)amino]acetate
PubChem CID71859445
Molecular FormulaC16H13ClN2O3S
Molecular Weight348.81 g/mol
Exact Mass348.03
IUPAC Namemethyl 2-[(4-chlorophenyl)methyl-(4-cyanothiophene-2-carbonyl)amino]acetate
SMILESCOC(=O)CN(Cc1ccc(Cl)cc1)C(=O)c1cc(C#N)cs1
InChIInChI=1S/C16H13ClN2O3S/c1-22-15(20)9-19(8-11-2-4-13(17)5-3-11)16(21)14-6-12(7-18)10-23-14/h2-6,10H,8-9H2,1H3
InChIKeyALJFHFHMIHKCRM-UHFFFAOYSA-N
XLogP3.09
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.81
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[(4-chlorophenyl)methyl-(3,5-difluorobenzoyl)amino]acetate
CID 55802942
methyl 2-[(4-chlorophenyl)methyl-(4-iodobenzoyl)amino]acetate
CID 52655224
methyl 2-[(4-chlorophenyl)methyl-[5-(cyclopropanecarbonylamino)thiophene-2-carbonyl]amino]acetate
CID 87005816
methyl 2-[(4-chlorophenyl)methyl-[4-(difluoromethylsulfanyl)benzoyl]amino]acetate
CID 55802568
methyl 2-[(4-chlorophenyl)methyl-(3-hydroxypropyl)amino]acetate
CID 110908434
methyl 2-[[2-(4-chlorophenyl)acetyl]-(2-methoxy-2-oxoethyl)amino]acetate
CID 62952798
methyl 2-[(4-chlorophenyl)methyl-[(5-chlorothiophen-2-yl)methyl]amino]acetate
CID 60565308
4-cyano-N-[[4-(cyclopropylcarbamoyl)phenyl]methyl]-N-methylthiophene-2-carboxamide
CID 154840868
methyl 2-[(4-chlorophenyl)methyl-(4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carbonyl)amino]acetate
CID 55802629
N-[(4-chlorophenyl)methyl]-N-methyl-4-sulfanylthiophene-2-carboxamide
CID 107024271
methyl 2-[(4-cyanobenzoyl)-propylamino]acetate
CID 60766494
methyl 2-[(3-chlorophenyl)methyl-(2-methoxy-2-oxoethyl)amino]acetate
CID 62952814

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-chlorophenyl)methyl-(4-cyanothiophene-2-carbonyl)amino]acetate?
The IUPAC name of methyl 2-[(4-chlorophenyl)methyl-(4-cyanothiophene-2-carbonyl)amino]acetate (CID 71859445) is methyl 2-[(4-chlorophenyl)methyl-(4-cyanothiophene-2-carbonyl)amino]acetate.
What is the SMILES notation for methyl 2-[(4-chlorophenyl)methyl-(4-cyanothiophene-2-carbonyl)amino]acetate?
The canonical SMILES for methyl 2-[(4-chlorophenyl)methyl-(4-cyanothiophene-2-carbonyl)amino]acetate is COC(=O)CN(Cc1ccc(Cl)cc1)C(=O)c1cc(C#N)cs1.
What is the InChIKey of methyl 2-[(4-chlorophenyl)methyl-(4-cyanothiophene-2-carbonyl)amino]acetate?
The InChIKey is ALJFHFHMIHKCRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2O3S/c1-22-15(20)9-19(8-11-2-4-13(17)5-3-11)16(21)14-6-12(7-18)10-23-14/h2-6,10H,8-9H2,1H3.
What are the key properties of methyl 2-[(4-chlorophenyl)methyl-(4-cyanothiophene-2-carbonyl)amino]acetate?
methyl 2-[(4-chlorophenyl)methyl-(4-cyanothiophene-2-carbonyl)amino]acetate has a molecular weight of 348.81 g/mol, XLogP of 3.09, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-chlorophenyl)methyl-(4-cyanothiophene-2-carbonyl)amino]acetate is sourced from PubChem (CID 71859445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).