methyl 4-[(3-cyanothiophen-2-yl)carbamoyl]benzoate

C14H10N2O3S — CID 2137661

IUPACmethyl 4-[(3-cyanothiophen-2-yl)carbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)Nc2sccc2C#N)cc1
InChIInChI=1S/C14H10N2O3S/c1-19-14(18)10-4-2-9(3-5-10)12(17)16-13-11(8-15)6-7-20-13/h2-7H,1H3,(H,16,17)
InChIKeyMAJCBWLFAXIVPO-UHFFFAOYSA-N
MW286.31 g/mol
LogP2.66
Rot. Bonds3

About methyl 4-[(3-cyanothiophen-2-yl)carbamoyl]benzoate

methyl 4-[(3-cyanothiophen-2-yl)carbamoyl]benzoate (PubChem CID 2137661) has the molecular formula C14H10N2O3S and a molecular weight of 286.31 g/mol. Its IUPAC name is methyl 4-[(3-cyanothiophen-2-yl)carbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(3-cyanothiophen-2-yl)carbamoyl]benzoate
PubChem CID2137661
Molecular FormulaC14H10N2O3S
Molecular Weight286.31 g/mol
Exact Mass286.04
IUPAC Namemethyl 4-[(3-cyanothiophen-2-yl)carbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)Nc2sccc2C#N)cc1
InChIInChI=1S/C14H10N2O3S/c1-19-14(18)10-4-2-9(3-5-10)12(17)16-13-11(8-15)6-7-20-13/h2-7H,1H3,(H,16,17)
InChIKeyMAJCBWLFAXIVPO-UHFFFAOYSA-N
XLogP2.66
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.31
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-cyanothiophen-2-yl)-4-ethylbenzamide
CID 8914983
N-(3-cyanothiophen-2-yl)-3,4-dimethoxybenzamide
CID 7164206
methyl 2-[(4-cyanobenzoyl)amino]thiophene-3-carboxylate
CID 4053233
N-(3-cyanothiophen-2-yl)-3,4-dimethylbenzamide
CID 2137658
N-(3-cyanothiophen-2-yl)-3-methoxybenzamide
CID 2377141
N-(3-cyanothiophen-2-yl)-4-propan-2-ylsulfonylbenzamide
CID 18587186
N-(3-cyanothiophen-2-yl)-4-(dimethylsulfamoyl)benzamide
CID 2105110
N-(3-cyanothiophen-2-yl)-2,6-dimethoxybenzamide
CID 7192360
methyl 4-[[3-(methylcarbamoyl)thiophen-2-yl]carbamoyl]benzoate
CID 7167229
N-(3-cyanothiophen-2-yl)-4-methoxy-3-nitrobenzamide
CID 8915009
2-bromo-N-(3-cyanothiophen-2-yl)-2-methylpropanamide
CID 114327374
2-methylpropyl N-(3-cyanothiophen-2-yl)carbamate
CID 14015035

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3-cyanothiophen-2-yl)carbamoyl]benzoate?
The IUPAC name of methyl 4-[(3-cyanothiophen-2-yl)carbamoyl]benzoate (CID 2137661) is methyl 4-[(3-cyanothiophen-2-yl)carbamoyl]benzoate.
What is the SMILES notation for methyl 4-[(3-cyanothiophen-2-yl)carbamoyl]benzoate?
The canonical SMILES for methyl 4-[(3-cyanothiophen-2-yl)carbamoyl]benzoate is COC(=O)c1ccc(C(=O)Nc2sccc2C#N)cc1.
What is the InChIKey of methyl 4-[(3-cyanothiophen-2-yl)carbamoyl]benzoate?
The InChIKey is MAJCBWLFAXIVPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N2O3S/c1-19-14(18)10-4-2-9(3-5-10)12(17)16-13-11(8-15)6-7-20-13/h2-7H,1H3,(H,16,17).
What are the key properties of methyl 4-[(3-cyanothiophen-2-yl)carbamoyl]benzoate?
methyl 4-[(3-cyanothiophen-2-yl)carbamoyl]benzoate has a molecular weight of 286.31 g/mol, XLogP of 2.66, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3-cyanothiophen-2-yl)carbamoyl]benzoate is sourced from PubChem (CID 2137661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).