methyl 5-ethyl-2-[(4-phenylbenzoyl)amino]thiophene-3-carboxylate

C21H19NO3S — CID 1014668

IUPACmethyl 5-ethyl-2-[(4-phenylbenzoyl)amino]thiophene-3-carboxylate
SMILESCCc1cc(C(=O)OC)c(NC(=O)c2ccc(-c3ccccc3)cc2)s1
InChIInChI=1S/C21H19NO3S/c1-3-17-13-18(21(24)25-2)20(26-17)22-19(23)16-11-9-15(10-12-16)14-7-5-4-6-8-14/h4-13H,3H2,1-2H3,(H,22,23)
InChIKeyULIWPYKONFPRIH-UHFFFAOYSA-N
MW365.45 g/mol
LogP5.02
Rot. Bonds5

About methyl 5-ethyl-2-[(4-phenylbenzoyl)amino]thiophene-3-carboxylate

methyl 5-ethyl-2-[(4-phenylbenzoyl)amino]thiophene-3-carboxylate (PubChem CID 1014668) has the molecular formula C21H19NO3S and a molecular weight of 365.45 g/mol. Its IUPAC name is methyl 5-ethyl-2-[(4-phenylbenzoyl)amino]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-ethyl-2-[(4-phenylbenzoyl)amino]thiophene-3-carboxylate
PubChem CID1014668
Molecular FormulaC21H19NO3S
Molecular Weight365.45 g/mol
Exact Mass365.11
IUPAC Namemethyl 5-ethyl-2-[(4-phenylbenzoyl)amino]thiophene-3-carboxylate
SMILESCCc1cc(C(=O)OC)c(NC(=O)c2ccc(-c3ccccc3)cc2)s1
InChIInChI=1S/C21H19NO3S/c1-3-17-13-18(21(24)25-2)20(26-17)22-19(23)16-11-9-15(10-12-16)14-7-5-4-6-8-14/h4-13H,3H2,1-2H3,(H,22,23)
InChIKeyULIWPYKONFPRIH-UHFFFAOYSA-N
XLogP5.02
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.45
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-[[3-(benzylcarbamoyl)-5-ethylthiophen-2-yl]carbamoyl]benzoate
CID 22133061
ethyl 5-ethyl-2-[(4-methylbenzoyl)amino]thiophene-3-carboxylate
CID 964645
methyl 2-[(3-ethoxybenzoyl)amino]-5-ethylthiophene-3-carboxylate
CID 874617
N-[5-ethyl-3-(4-methoxybenzoyl)thiophen-2-yl]-4-methoxybenzamide
CID 2814381
ethyl 5-ethyl-2-[(4-propan-2-ylbenzoyl)amino]thiophene-3-carboxylate
CID 1406514
methyl 5-ethyl-2-(1-phenylethylcarbamothioylamino)thiophene-3-carboxylate
CID 17298672
ethyl 5-ethyl-2-(pyridine-4-carbonylamino)thiophene-3-carboxylate
CID 2220326
methyl 2-[(2-benzoylphenyl)carbamothioylamino]-5-ethylthiophene-3-carboxylate
CID 19648850
methyl 5-ethyl-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]thiophene-3-carboxylate
CID 17173919
methyl 2-[(4-bromothiophene-2-carbonyl)amino]-5-ethylthiophene-3-carboxylate
CID 1244132
methyl 2-[(3,4-dimethoxybenzoyl)amino]-5-(hydroxymethyl)thiophene-3-carboxylate
CID 66637988
methyl 2-[(4-methoxybenzoyl)amino]-5-(1-phenylethyl)thiophene-3-carboxylate
CID 5043327

Frequently Asked Questions

What is the IUPAC name of methyl 5-ethyl-2-[(4-phenylbenzoyl)amino]thiophene-3-carboxylate?
The IUPAC name of methyl 5-ethyl-2-[(4-phenylbenzoyl)amino]thiophene-3-carboxylate (CID 1014668) is methyl 5-ethyl-2-[(4-phenylbenzoyl)amino]thiophene-3-carboxylate.
What is the SMILES notation for methyl 5-ethyl-2-[(4-phenylbenzoyl)amino]thiophene-3-carboxylate?
The canonical SMILES for methyl 5-ethyl-2-[(4-phenylbenzoyl)amino]thiophene-3-carboxylate is CCc1cc(C(=O)OC)c(NC(=O)c2ccc(-c3ccccc3)cc2)s1.
What is the InChIKey of methyl 5-ethyl-2-[(4-phenylbenzoyl)amino]thiophene-3-carboxylate?
The InChIKey is ULIWPYKONFPRIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO3S/c1-3-17-13-18(21(24)25-2)20(26-17)22-19(23)16-11-9-15(10-12-16)14-7-5-4-6-8-14/h4-13H,3H2,1-2H3,(H,22,23).
What are the key properties of methyl 5-ethyl-2-[(4-phenylbenzoyl)amino]thiophene-3-carboxylate?
methyl 5-ethyl-2-[(4-phenylbenzoyl)amino]thiophene-3-carboxylate has a molecular weight of 365.45 g/mol, XLogP of 5.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-ethyl-2-[(4-phenylbenzoyl)amino]thiophene-3-carboxylate is sourced from PubChem (CID 1014668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).