ethyl 5-[(4-tert-butylbenzoyl)amino]-4-cyano-3-methylthiophene-2-carboxylate

C20H22N2O3S — CID 1219746

IUPACethyl 5-[(4-tert-butylbenzoyl)amino]-4-cyano-3-methylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)c2ccc(C(C)(C)C)cc2)c(C#N)c1C
InChIInChI=1S/C20H22N2O3S/c1-6-25-19(24)16-12(2)15(11-21)18(26-16)22-17(23)13-7-9-14(10-8-13)20(3,4)5/h7-10H,6H2,1-5H3,(H,22,23)
InChIKeyHMANSFDSVALORS-UHFFFAOYSA-N
MW370.47 g/mol
LogP4.65
Rot. Bonds4

About ethyl 5-[(4-tert-butylbenzoyl)amino]-4-cyano-3-methylthiophene-2-carboxylate

ethyl 5-[(4-tert-butylbenzoyl)amino]-4-cyano-3-methylthiophene-2-carboxylate (PubChem CID 1219746) has the molecular formula C20H22N2O3S and a molecular weight of 370.47 g/mol. Its IUPAC name is ethyl 5-[(4-tert-butylbenzoyl)amino]-4-cyano-3-methylthiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(4-tert-butylbenzoyl)amino]-4-cyano-3-methylthiophene-2-carboxylate
PubChem CID1219746
Molecular FormulaC20H22N2O3S
Molecular Weight370.47 g/mol
Exact Mass370.14
IUPAC Nameethyl 5-[(4-tert-butylbenzoyl)amino]-4-cyano-3-methylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)c2ccc(C(C)(C)C)cc2)c(C#N)c1C
InChIInChI=1S/C20H22N2O3S/c1-6-25-19(24)16-12(2)15(11-21)18(26-16)22-17(23)13-7-9-14(10-8-13)20(3,4)5/h7-10H,6H2,1-5H3,(H,22,23)
InChIKeyHMANSFDSVALORS-UHFFFAOYSA-N
XLogP4.65
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(4-tert-butylbenzoyl)amino]-4-cyano-3-methylthiophene-2-carboxylate?
The IUPAC name of ethyl 5-[(4-tert-butylbenzoyl)amino]-4-cyano-3-methylthiophene-2-carboxylate (CID 1219746) is ethyl 5-[(4-tert-butylbenzoyl)amino]-4-cyano-3-methylthiophene-2-carboxylate.
What is the SMILES notation for ethyl 5-[(4-tert-butylbenzoyl)amino]-4-cyano-3-methylthiophene-2-carboxylate?
The canonical SMILES for ethyl 5-[(4-tert-butylbenzoyl)amino]-4-cyano-3-methylthiophene-2-carboxylate is CCOC(=O)c1sc(NC(=O)c2ccc(C(C)(C)C)cc2)c(C#N)c1C.
What is the InChIKey of ethyl 5-[(4-tert-butylbenzoyl)amino]-4-cyano-3-methylthiophene-2-carboxylate?
The InChIKey is HMANSFDSVALORS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O3S/c1-6-25-19(24)16-12(2)15(11-21)18(26-16)22-17(23)13-7-9-14(10-8-13)20(3,4)5/h7-10H,6H2,1-5H3,(H,22,23).
What are the key properties of ethyl 5-[(4-tert-butylbenzoyl)amino]-4-cyano-3-methylthiophene-2-carboxylate?
ethyl 5-[(4-tert-butylbenzoyl)amino]-4-cyano-3-methylthiophene-2-carboxylate has a molecular weight of 370.47 g/mol, XLogP of 4.65, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(4-tert-butylbenzoyl)amino]-4-cyano-3-methylthiophene-2-carboxylate is sourced from PubChem (CID 1219746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).