ethyl 2-(2,2-dimethylpropanoylamino)-5-phenylthiophene-3-carboxylate

C18H21NO3S — CID 729367

IUPACethyl 2-(2,2-dimethylpropanoylamino)-5-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)C(C)(C)C
InChIInChI=1S/C18H21NO3S/c1-5-22-16(20)13-11-14(12-9-7-6-8-10-12)23-15(13)19-17(21)18(2,3)4/h6-11H,5H2,1-4H3,(H,19,21)
InChIKeyASZAIMWKUMRMNW-UHFFFAOYSA-N
MW331.44 g/mol
LogP4.58
Rot. Bonds4

About ethyl 2-(2,2-dimethylpropanoylamino)-5-phenylthiophene-3-carboxylate

ethyl 2-(2,2-dimethylpropanoylamino)-5-phenylthiophene-3-carboxylate (PubChem CID 729367) has the molecular formula C18H21NO3S and a molecular weight of 331.44 g/mol. Its IUPAC name is ethyl 2-(2,2-dimethylpropanoylamino)-5-phenylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(2,2-dimethylpropanoylamino)-5-phenylthiophene-3-carboxylate
PubChem CID729367
Molecular FormulaC18H21NO3S
Molecular Weight331.44 g/mol
Exact Mass331.12
IUPAC Nameethyl 2-(2,2-dimethylpropanoylamino)-5-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)C(C)(C)C
InChIInChI=1S/C18H21NO3S/c1-5-22-16(20)13-11-14(12-9-7-6-8-10-12)23-15(13)19-17(21)18(2,3)4/h6-11H,5H2,1-4H3,(H,19,21)
InChIKeyASZAIMWKUMRMNW-UHFFFAOYSA-N
XLogP4.58
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl 4,5,6,7-tetrahydro-2-((2-phenylacetyl)amino)benzo(b)thiophene-3-carboxylate
CID 40409
Ethyl 2-amino-4-phenylthiophene-3-carboxylate
CID 73242
Ethyl 2-amino-4-methyl-5-phenylthiophene-3-carboxylate
CID 674768
Methyl 2-amino-5-phenylthiophene-3-carboxylate
CID 705256
4-phenyl-2-[(2E)-3-(thiophen-2-yl)prop-2-enamido]thiophene-3-carboxylic acid
CID 1177253
Ethyl 2-amino-5-phenylthiophene-3-carboxylate
CID 638860
Ethyl 2-amino-5-methyl-4-phenylthiophene-3-carboxylate
CID 693902
2-Benzamido-5-phenylthiophene-3-carboxylic acid
CID 709215
2-[(3-Methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 747204
2-benzamido-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylic acid
CID 755449
2-(2,2-Dimethyl-propionylamino)-5-phenyl-thiophene-3-carboxylic acid
CID 762466
2-(2-Thiophen-2-yl-acetylamino)-4,5,6,7-tetrahydro-benzo[b]thiophene-3-carboxylic acid ethyl ester
CID 653152

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2,2-dimethylpropanoylamino)-5-phenylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-(2,2-dimethylpropanoylamino)-5-phenylthiophene-3-carboxylate (CID 729367) is ethyl 2-(2,2-dimethylpropanoylamino)-5-phenylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-(2,2-dimethylpropanoylamino)-5-phenylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-(2,2-dimethylpropanoylamino)-5-phenylthiophene-3-carboxylate is CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)C(C)(C)C.
What is the InChIKey of ethyl 2-(2,2-dimethylpropanoylamino)-5-phenylthiophene-3-carboxylate?
The InChIKey is ASZAIMWKUMRMNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO3S/c1-5-22-16(20)13-11-14(12-9-7-6-8-10-12)23-15(13)19-17(21)18(2,3)4/h6-11H,5H2,1-4H3,(H,19,21).
What are the key properties of ethyl 2-(2,2-dimethylpropanoylamino)-5-phenylthiophene-3-carboxylate?
ethyl 2-(2,2-dimethylpropanoylamino)-5-phenylthiophene-3-carboxylate has a molecular weight of 331.44 g/mol, XLogP of 4.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2,2-dimethylpropanoylamino)-5-phenylthiophene-3-carboxylate is sourced from PubChem (CID 729367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).