methyl 5-[bis(2-phenylacetyl)amino]-4-cyano-3-methylthiophene-2-carboxylate

C24H20N2O4S — CID 22299992

IUPACmethyl 5-[bis(2-phenylacetyl)amino]-4-cyano-3-methylthiophene-2-carboxylate
SMILESCOC(=O)c1sc(N(C(=O)Cc2ccccc2)C(=O)Cc2ccccc2)c(C#N)c1C
InChIInChI=1S/C24H20N2O4S/c1-16-19(15-25)23(31-22(16)24(29)30-2)26(20(27)13-17-9-5-3-6-10-17)21(28)14-18-11-7-4-8-12-18/h3-12H,13-14H2,1-2H3
InChIKeyVNLXYZOWKGWQQD-UHFFFAOYSA-N
MW432.50 g/mol
LogP4.06
Rot. Bonds6

About methyl 5-[bis(2-phenylacetyl)amino]-4-cyano-3-methylthiophene-2-carboxylate

methyl 5-[bis(2-phenylacetyl)amino]-4-cyano-3-methylthiophene-2-carboxylate (PubChem CID 22299992) has the molecular formula C24H20N2O4S and a molecular weight of 432.50 g/mol. Its IUPAC name is methyl 5-[bis(2-phenylacetyl)amino]-4-cyano-3-methylthiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[bis(2-phenylacetyl)amino]-4-cyano-3-methylthiophene-2-carboxylate
PubChem CID22299992
Molecular FormulaC24H20N2O4S
Molecular Weight432.50 g/mol
Exact Mass432.11
IUPAC Namemethyl 5-[bis(2-phenylacetyl)amino]-4-cyano-3-methylthiophene-2-carboxylate
SMILESCOC(=O)c1sc(N(C(=O)Cc2ccccc2)C(=O)Cc2ccccc2)c(C#N)c1C
InChIInChI=1S/C24H20N2O4S/c1-16-19(15-25)23(31-22(16)24(29)30-2)26(20(27)13-17-9-5-3-6-10-17)21(28)14-18-11-7-4-8-12-18/h3-12H,13-14H2,1-2H3
InChIKeyVNLXYZOWKGWQQD-UHFFFAOYSA-N
XLogP4.06
TPSA87.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.50
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[bis(2-phenylacetyl)amino]-4-cyano-3-methylthiophene-2-carboxylate?
The IUPAC name of methyl 5-[bis(2-phenylacetyl)amino]-4-cyano-3-methylthiophene-2-carboxylate (CID 22299992) is methyl 5-[bis(2-phenylacetyl)amino]-4-cyano-3-methylthiophene-2-carboxylate.
What is the SMILES notation for methyl 5-[bis(2-phenylacetyl)amino]-4-cyano-3-methylthiophene-2-carboxylate?
The canonical SMILES for methyl 5-[bis(2-phenylacetyl)amino]-4-cyano-3-methylthiophene-2-carboxylate is COC(=O)c1sc(N(C(=O)Cc2ccccc2)C(=O)Cc2ccccc2)c(C#N)c1C.
What is the InChIKey of methyl 5-[bis(2-phenylacetyl)amino]-4-cyano-3-methylthiophene-2-carboxylate?
The InChIKey is VNLXYZOWKGWQQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N2O4S/c1-16-19(15-25)23(31-22(16)24(29)30-2)26(20(27)13-17-9-5-3-6-10-17)21(28)14-18-11-7-4-8-12-18/h3-12H,13-14H2,1-2H3.
What are the key properties of methyl 5-[bis(2-phenylacetyl)amino]-4-cyano-3-methylthiophene-2-carboxylate?
methyl 5-[bis(2-phenylacetyl)amino]-4-cyano-3-methylthiophene-2-carboxylate has a molecular weight of 432.50 g/mol, XLogP of 4.06, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[bis(2-phenylacetyl)amino]-4-cyano-3-methylthiophene-2-carboxylate is sourced from PubChem (CID 22299992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).