methyl 4-[(2-thiophen-2-yl-3-pyridinyl)methylcarbamoyl]benzoate

C19H16N2O3S — CID 91625756

IUPACmethyl 4-[(2-thiophen-2-yl-3-pyridinyl)methylcarbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)NCc2cccnc2-c2cccs2)cc1
InChIInChI=1S/C19H16N2O3S/c1-24-19(23)14-8-6-13(7-9-14)18(22)21-12-15-4-2-10-20-17(15)16-5-3-11-25-16/h2-11H,12H2,1H3,(H,21,22)
InChIKeyAIVWBHDVTBLJAT-UHFFFAOYSA-N
MW352.42 g/mol
LogP3.53
Rot. Bonds5

About methyl 4-[(2-thiophen-2-yl-3-pyridinyl)methylcarbamoyl]benzoate

methyl 4-[(2-thiophen-2-yl-3-pyridinyl)methylcarbamoyl]benzoate (PubChem CID 91625756) has the molecular formula C19H16N2O3S and a molecular weight of 352.42 g/mol. Its IUPAC name is methyl 4-[(2-thiophen-2-yl-3-pyridinyl)methylcarbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(2-thiophen-2-yl-3-pyridinyl)methylcarbamoyl]benzoate
PubChem CID91625756
Molecular FormulaC19H16N2O3S
Molecular Weight352.42 g/mol
Exact Mass352.09
IUPAC Namemethyl 4-[(2-thiophen-2-yl-3-pyridinyl)methylcarbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)NCc2cccnc2-c2cccs2)cc1
InChIInChI=1S/C19H16N2O3S/c1-24-19(23)14-8-6-13(7-9-14)18(22)21-12-15-4-2-10-20-17(15)16-5-3-11-25-16/h2-11H,12H2,1H3,(H,21,22)
InChIKeyAIVWBHDVTBLJAT-UHFFFAOYSA-N
XLogP3.53
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.42
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

PF-00356231
CID 448942
(Pyridin-3-yl)methyl 4-(2-amino-5-(thiophen-2-yl)phenylcarbamoyl)benzylcarbamate
CID 23648260
Methyl 4-methyl-2-(2-(4-(pyridin-4-yl)phenyl)acetamido)thiophene-3-carboxylate
CID 45104966
Ethyl 5'-(isonicotinamido)-[2,3'-bithiophene]-4'-carboxylate
CID 661910
Methyl 2-(pyridine-3-carbonylamino)-4-thiophen-2-ylthiophene-3-carboxylate
CID 1277419
4-Methyl-N-{1-[(pyridin-3-ylmethyl)-carbamoyl]-2-thiophen-2-yl-vinyl}-benzamide
CID 2874132
3,4-dimethyl-N-((Z)-1-{[(2-pyridin-2-ylethyl)amino]carbonyl}-2-thien-2-ylvinyl)benzamide
CID 16193236
(R)-Phenyl-{[4-(4-pyridin-4-yl-phenyl)-thiophene-2-carbonyl]-amino}-acetic acid
CID 44389285
N-hydroxy-5-(5-((2-methoxyphenethylamino)methyl)pyridin-2-yl)thiophene-2-carboxamide
CID 44418244
N-hydroxy-5-(5-((4-methylphenethylamino)methyl)pyridin-2-yl)thiophene-2-carboxamide
CID 44418259
Methyl 3-(2-(4-(pyridin-4-yl)phenyl)acetamido)thiophene-2-carboxylate
CID 52950113
7-[2-(methoxymethyl)phenyl]-2-pyridin-4-yl-5H-thieno[3,2-c]pyridin-4-one
CID 56667019

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2-thiophen-2-yl-3-pyridinyl)methylcarbamoyl]benzoate?
The IUPAC name of methyl 4-[(2-thiophen-2-yl-3-pyridinyl)methylcarbamoyl]benzoate (CID 91625756) is methyl 4-[(2-thiophen-2-yl-3-pyridinyl)methylcarbamoyl]benzoate.
What is the SMILES notation for methyl 4-[(2-thiophen-2-yl-3-pyridinyl)methylcarbamoyl]benzoate?
The canonical SMILES for methyl 4-[(2-thiophen-2-yl-3-pyridinyl)methylcarbamoyl]benzoate is COC(=O)c1ccc(C(=O)NCc2cccnc2-c2cccs2)cc1.
What is the InChIKey of methyl 4-[(2-thiophen-2-yl-3-pyridinyl)methylcarbamoyl]benzoate?
The InChIKey is AIVWBHDVTBLJAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O3S/c1-24-19(23)14-8-6-13(7-9-14)18(22)21-12-15-4-2-10-20-17(15)16-5-3-11-25-16/h2-11H,12H2,1H3,(H,21,22).
What are the key properties of methyl 4-[(2-thiophen-2-yl-3-pyridinyl)methylcarbamoyl]benzoate?
methyl 4-[(2-thiophen-2-yl-3-pyridinyl)methylcarbamoyl]benzoate has a molecular weight of 352.42 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2-thiophen-2-yl-3-pyridinyl)methylcarbamoyl]benzoate is sourced from PubChem (CID 91625756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).