ethyl 2-[(2,2-diphenylacetyl)amino]-5-methylthiophene-3-carboxylate

C22H21NO3S — CID 1042282

IUPACethyl 2-[(2,2-diphenylacetyl)amino]-5-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1cc(C)sc1NC(=O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H21NO3S/c1-3-26-22(25)18-14-15(2)27-21(18)23-20(24)19(16-10-6-4-7-11-16)17-12-8-5-9-13-17/h4-14,19H,3H2,1-2H3,(H,23,24)
InChIKeyDCMBFPPYQLKJEX-UHFFFAOYSA-N
MW379.48 g/mol
LogP5.00
Rot. Bonds6

About ethyl 2-[(2,2-diphenylacetyl)amino]-5-methylthiophene-3-carboxylate

ethyl 2-[(2,2-diphenylacetyl)amino]-5-methylthiophene-3-carboxylate (PubChem CID 1042282) has the molecular formula C22H21NO3S and a molecular weight of 379.48 g/mol. Its IUPAC name is ethyl 2-[(2,2-diphenylacetyl)amino]-5-methylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(2,2-diphenylacetyl)amino]-5-methylthiophene-3-carboxylate
PubChem CID1042282
Molecular FormulaC22H21NO3S
Molecular Weight379.48 g/mol
Exact Mass379.12
IUPAC Nameethyl 2-[(2,2-diphenylacetyl)amino]-5-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1cc(C)sc1NC(=O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H21NO3S/c1-3-26-22(25)18-14-15(2)27-21(18)23-20(24)19(16-10-6-4-7-11-16)17-12-8-5-9-13-17/h4-14,19H,3H2,1-2H3,(H,23,24)
InChIKeyDCMBFPPYQLKJEX-UHFFFAOYSA-N
XLogP5.00
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.48
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2,2-diphenylacetyl)amino]-5-methylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[(2,2-diphenylacetyl)amino]-5-methylthiophene-3-carboxylate (CID 1042282) is ethyl 2-[(2,2-diphenylacetyl)amino]-5-methylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[(2,2-diphenylacetyl)amino]-5-methylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[(2,2-diphenylacetyl)amino]-5-methylthiophene-3-carboxylate is CCOC(=O)c1cc(C)sc1NC(=O)C(c1ccccc1)c1ccccc1.
What is the InChIKey of ethyl 2-[(2,2-diphenylacetyl)amino]-5-methylthiophene-3-carboxylate?
The InChIKey is DCMBFPPYQLKJEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO3S/c1-3-26-22(25)18-14-15(2)27-21(18)23-20(24)19(16-10-6-4-7-11-16)17-12-8-5-9-13-17/h4-14,19H,3H2,1-2H3,(H,23,24).
What are the key properties of ethyl 2-[(2,2-diphenylacetyl)amino]-5-methylthiophene-3-carboxylate?
ethyl 2-[(2,2-diphenylacetyl)amino]-5-methylthiophene-3-carboxylate has a molecular weight of 379.48 g/mol, XLogP of 5.00, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2,2-diphenylacetyl)amino]-5-methylthiophene-3-carboxylate is sourced from PubChem (CID 1042282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).