ethyl 2-[(4-methylbenzoyl)amino]-5-propan-2-ylthiophene-3-carboxylate

C18H21NO3S — CID 46094798

IUPACethyl 2-[(4-methylbenzoyl)amino]-5-propan-2-ylthiophene-3-carboxylate
SMILESCCOC(=O)c1cc(C(C)C)sc1NC(=O)c1ccc(C)cc1
InChIInChI=1S/C18H21NO3S/c1-5-22-18(21)14-10-15(11(2)3)23-17(14)19-16(20)13-8-6-12(4)7-9-13/h6-11H,5H2,1-4H3,(H,19,20)
InChIKeySVWOVSODFNNYHW-UHFFFAOYSA-N
MW331.44 g/mol
LogP4.61
Rot. Bonds5

About ethyl 2-[(4-methylbenzoyl)amino]-5-propan-2-ylthiophene-3-carboxylate

ethyl 2-[(4-methylbenzoyl)amino]-5-propan-2-ylthiophene-3-carboxylate (PubChem CID 46094798) has the molecular formula C18H21NO3S and a molecular weight of 331.44 g/mol. Its IUPAC name is ethyl 2-[(4-methylbenzoyl)amino]-5-propan-2-ylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(4-methylbenzoyl)amino]-5-propan-2-ylthiophene-3-carboxylate
PubChem CID46094798
Molecular FormulaC18H21NO3S
Molecular Weight331.44 g/mol
Exact Mass331.12
IUPAC Nameethyl 2-[(4-methylbenzoyl)amino]-5-propan-2-ylthiophene-3-carboxylate
SMILESCCOC(=O)c1cc(C(C)C)sc1NC(=O)c1ccc(C)cc1
InChIInChI=1S/C18H21NO3S/c1-5-22-18(21)14-10-15(11(2)3)23-17(14)19-16(20)13-8-6-12(4)7-9-13/h6-11H,5H2,1-4H3,(H,19,20)
InChIKeySVWOVSODFNNYHW-UHFFFAOYSA-N
XLogP4.61
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 5-ethyl-2-[(4-methylbenzoyl)amino]thiophene-3-carboxylate
CID 964645
ethyl 5-ethyl-2-[(4-propan-2-ylbenzoyl)amino]thiophene-3-carboxylate
CID 1406514
ethyl 2-[[2-(4-carbamoylphenoxy)acetyl]amino]-5-propan-2-ylthiophene-3-carboxylate
CID 7893415
ethyl 2-[[(2S)-2-methylpentanoyl]amino]-5-propan-2-ylthiophene-3-carboxylate
CID 92756718
ethyl 5-[(2R)-4,4-dimethylpentan-2-yl]-2-[(4-methoxybenzoyl)amino]thiophene-3-carboxylate
CID 92761554
ethyl 2-(3-phenylpropanoylamino)-5-propan-2-ylthiophene-3-carboxylate
CID 24720095
ethyl 2-[(4-bromobenzoyl)amino]-5-methylthiophene-3-carboxylate
CID 1038105
5-[(3-ethoxycarbonyl-5-propan-2-ylthiophen-2-yl)amino]-5-oxopentanoate
CID 5002103
[2-[(3-ethoxycarbonyl-5-propan-2-ylthiophen-2-yl)amino]-2-oxoethyl]-[2-(methylamino)-2-oxoethyl]azanium
CID 8772591
[2-[(3-ethoxycarbonyl-5-propan-2-ylthiophen-2-yl)amino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 2645491
ethyl 2-[(3,4-difluorobenzoyl)amino]-5-(4,4-dimethylpentan-2-yl)thiophene-3-carboxylate
CID 46094910
ethyl 2-[[2-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]acetyl]amino]-5-propan-2-ylthiophene-3-carboxylate
CID 9050241

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-methylbenzoyl)amino]-5-propan-2-ylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[(4-methylbenzoyl)amino]-5-propan-2-ylthiophene-3-carboxylate (CID 46094798) is ethyl 2-[(4-methylbenzoyl)amino]-5-propan-2-ylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[(4-methylbenzoyl)amino]-5-propan-2-ylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[(4-methylbenzoyl)amino]-5-propan-2-ylthiophene-3-carboxylate is CCOC(=O)c1cc(C(C)C)sc1NC(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl 2-[(4-methylbenzoyl)amino]-5-propan-2-ylthiophene-3-carboxylate?
The InChIKey is SVWOVSODFNNYHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO3S/c1-5-22-18(21)14-10-15(11(2)3)23-17(14)19-16(20)13-8-6-12(4)7-9-13/h6-11H,5H2,1-4H3,(H,19,20).
What are the key properties of ethyl 2-[(4-methylbenzoyl)amino]-5-propan-2-ylthiophene-3-carboxylate?
ethyl 2-[(4-methylbenzoyl)amino]-5-propan-2-ylthiophene-3-carboxylate has a molecular weight of 331.44 g/mol, XLogP of 4.61, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-methylbenzoyl)amino]-5-propan-2-ylthiophene-3-carboxylate is sourced from PubChem (CID 46094798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).