(2-methoxy-5-methylphenyl)methyl 3-(thiophene-2-carbonylamino)benzoate

C21H19NO4S — CID 7644966

IUPAC(2-methoxy-5-methylphenyl)methyl 3-(thiophene-2-carbonylamino)benzoate
SMILESCOc1ccc(C)cc1COC(=O)c1cccc(NC(=O)c2cccs2)c1
InChIInChI=1S/C21H19NO4S/c1-14-8-9-18(25-2)16(11-14)13-26-21(24)15-5-3-6-17(12-15)22-20(23)19-7-4-10-27-19/h3-12H,13H2,1-2H3,(H,22,23)
InChIKeyXOMNNUXRMPXATD-UHFFFAOYSA-N
MW381.45 g/mol
LogP4.67
Rot. Bonds6

About (2-methoxy-5-methylphenyl)methyl 3-(thiophene-2-carbonylamino)benzoate

(2-methoxy-5-methylphenyl)methyl 3-(thiophene-2-carbonylamino)benzoate (PubChem CID 7644966) has the molecular formula C21H19NO4S and a molecular weight of 381.45 g/mol. Its IUPAC name is (2-methoxy-5-methylphenyl)methyl 3-(thiophene-2-carbonylamino)benzoate.

Molecular Properties

Compound Name(2-methoxy-5-methylphenyl)methyl 3-(thiophene-2-carbonylamino)benzoate
PubChem CID7644966
Molecular FormulaC21H19NO4S
Molecular Weight381.45 g/mol
Exact Mass381.10
IUPAC Name(2-methoxy-5-methylphenyl)methyl 3-(thiophene-2-carbonylamino)benzoate
SMILESCOc1ccc(C)cc1COC(=O)c1cccc(NC(=O)c2cccs2)c1
InChIInChI=1S/C21H19NO4S/c1-14-8-9-18(25-2)16(11-14)13-26-21(24)15-5-3-6-17(12-15)22-20(23)19-7-4-10-27-19/h3-12H,13H2,1-2H3,(H,22,23)
InChIKeyXOMNNUXRMPXATD-UHFFFAOYSA-N
XLogP4.67
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.45
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2-fluorophenyl)methyl 3-(thiophene-2-carbonylamino)benzoate
CID 7888664
N-[3-[(2,5-dimethoxyphenyl)methylcarbamoyl]phenyl]thiophene-2-carboxamide
CID 33102267
N'-[2-(2-methoxy-5-methylphenyl)acetyl]thiophene-2-carbohydrazide
CID 9318540
2-(4-methoxyphenyl)ethyl 3-(thiophene-2-carbonylamino)benzoate
CID 7492077
N-[3-[[2-(2,5-dimethoxyphenyl)acetyl]amino]phenyl]thiophene-2-carboxamide
CID 78839112
[2-(2-acetylanilino)-2-oxoethyl] 3-(thiophene-2-carbonylamino)benzoate
CID 30817856
[2-(2,3-dimethylanilino)-2-oxoethyl] 3-(thiophene-2-carbonylamino)benzoate
CID 7491917
(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 3-(thiophene-2-carbonylamino)benzoate
CID 8597757
N-[3-[methyl-[(2,3,4-trimethoxyphenyl)methyl]carbamoyl]phenyl]thiophene-2-carboxamide
CID 18113327
N-[4-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1-carbonyl]phenyl]thiophene-2-carboxamide
CID 31718704
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 3-(thiophene-2-carbonylamino)benzoate
CID 30817579
2-(4-ethoxyphenoxy)ethyl 3-(thiophene-2-carbonylamino)benzoate
CID 7492050

Frequently Asked Questions

What is the IUPAC name of (2-methoxy-5-methylphenyl)methyl 3-(thiophene-2-carbonylamino)benzoate?
The IUPAC name of (2-methoxy-5-methylphenyl)methyl 3-(thiophene-2-carbonylamino)benzoate (CID 7644966) is (2-methoxy-5-methylphenyl)methyl 3-(thiophene-2-carbonylamino)benzoate.
What is the SMILES notation for (2-methoxy-5-methylphenyl)methyl 3-(thiophene-2-carbonylamino)benzoate?
The canonical SMILES for (2-methoxy-5-methylphenyl)methyl 3-(thiophene-2-carbonylamino)benzoate is COc1ccc(C)cc1COC(=O)c1cccc(NC(=O)c2cccs2)c1.
What is the InChIKey of (2-methoxy-5-methylphenyl)methyl 3-(thiophene-2-carbonylamino)benzoate?
The InChIKey is XOMNNUXRMPXATD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO4S/c1-14-8-9-18(25-2)16(11-14)13-26-21(24)15-5-3-6-17(12-15)22-20(23)19-7-4-10-27-19/h3-12H,13H2,1-2H3,(H,22,23).
What are the key properties of (2-methoxy-5-methylphenyl)methyl 3-(thiophene-2-carbonylamino)benzoate?
(2-methoxy-5-methylphenyl)methyl 3-(thiophene-2-carbonylamino)benzoate has a molecular weight of 381.45 g/mol, XLogP of 4.67, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxy-5-methylphenyl)methyl 3-(thiophene-2-carbonylamino)benzoate is sourced from PubChem (CID 7644966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).