methyl 4-[(4-carbamoylthiophen-2-yl)methylamino]benzoate

C14H14N2O3S — CID 79613574

IUPACmethyl 4-[(4-carbamoylthiophen-2-yl)methylamino]benzoate
SMILESCOC(=O)c1ccc(NCc2cc(C(N)=O)cs2)cc1
InChIInChI=1S/C14H14N2O3S/c1-19-14(18)9-2-4-11(5-3-9)16-7-12-6-10(8-20-12)13(15)17/h2-6,8,16H,7H2,1H3,(H2,15,17)
InChIKeyFZKJZVNCVMQPMI-UHFFFAOYSA-N
MW290.34 g/mol
LogP2.25
Rot. Bonds5

About methyl 4-[(4-carbamoylthiophen-2-yl)methylamino]benzoate

methyl 4-[(4-carbamoylthiophen-2-yl)methylamino]benzoate (PubChem CID 79613574) has the molecular formula C14H14N2O3S and a molecular weight of 290.34 g/mol. Its IUPAC name is methyl 4-[(4-carbamoylthiophen-2-yl)methylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-[(4-carbamoylthiophen-2-yl)methylamino]benzoate
PubChem CID79613574
Molecular FormulaC14H14N2O3S
Molecular Weight290.34 g/mol
Exact Mass290.07
IUPAC Namemethyl 4-[(4-carbamoylthiophen-2-yl)methylamino]benzoate
SMILESCOC(=O)c1ccc(NCc2cc(C(N)=O)cs2)cc1
InChIInChI=1S/C14H14N2O3S/c1-19-14(18)9-2-4-11(5-3-9)16-7-12-6-10(8-20-12)13(15)17/h2-6,8,16H,7H2,1H3,(H2,15,17)
InChIKeyFZKJZVNCVMQPMI-UHFFFAOYSA-N
XLogP2.25
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.34
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-[(4-carbamoylthiophen-2-yl)methylamino]benzoate
CID 79610647
5-[(3,4-dimethylanilino)methyl]thiophene-3-carboxamide
CID 79605741
5-[[4-(methanesulfonamido)anilino]methyl]thiophene-3-carboxamide
CID 79611666
5-[(3-ethylanilino)methyl]thiophene-3-carboxamide
CID 79606559
5-[(3-carbamoylanilino)methyl]thiophene-3-carboxamide
CID 79605970
5-[(3-fluoro-4-hydroxyanilino)methyl]thiophene-3-carboxamide
CID 79614134
5-[(3-bromo-4-iodoanilino)methyl]thiophene-3-carboxamide
CID 114261938
methyl (2S)-2-[(4-carbamoylthiophen-2-yl)methylamino]propanoate
CID 79613507
5-[(3-propoxyanilino)methyl]thiophene-3-carboxamide
CID 79614000
5-[(4-fluoro-2-methoxyanilino)methyl]thiophene-3-carboxamide
CID 79614297
5-[[2-(methoxymethyl)anilino]methyl]thiophene-3-carboxamide
CID 79613750
5-[(4,5-dimethoxy-2-methylanilino)methyl]thiophene-3-carboxamide
CID 79611398

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4-carbamoylthiophen-2-yl)methylamino]benzoate?
The IUPAC name of methyl 4-[(4-carbamoylthiophen-2-yl)methylamino]benzoate (CID 79613574) is methyl 4-[(4-carbamoylthiophen-2-yl)methylamino]benzoate.
What is the SMILES notation for methyl 4-[(4-carbamoylthiophen-2-yl)methylamino]benzoate?
The canonical SMILES for methyl 4-[(4-carbamoylthiophen-2-yl)methylamino]benzoate is COC(=O)c1ccc(NCc2cc(C(N)=O)cs2)cc1.
What is the InChIKey of methyl 4-[(4-carbamoylthiophen-2-yl)methylamino]benzoate?
The InChIKey is FZKJZVNCVMQPMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O3S/c1-19-14(18)9-2-4-11(5-3-9)16-7-12-6-10(8-20-12)13(15)17/h2-6,8,16H,7H2,1H3,(H2,15,17).
What are the key properties of methyl 4-[(4-carbamoylthiophen-2-yl)methylamino]benzoate?
methyl 4-[(4-carbamoylthiophen-2-yl)methylamino]benzoate has a molecular weight of 290.34 g/mol, XLogP of 2.25, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4-carbamoylthiophen-2-yl)methylamino]benzoate is sourced from PubChem (CID 79613574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).