N-[2-(N-[2-(furan-2-ylmethylamino)-1-(4-methylphenyl)-2-oxoethyl]-4-methylanilino)-2-oxoethyl]thiophene-2-carboxamide

C28H27N3O4S — CID 3215617

IUPACN-[2-(N-[2-(furan-2-ylmethylamino)-1-(4-methylphenyl)-2-oxoethyl]-4-methylanilino)-2-oxoethyl]thiophene-2-carboxamide
SMILESCc1ccc(C(C(=O)NCc2ccco2)N(C(=O)CNC(=O)c2cccs2)c2ccc(C)cc2)cc1
InChIInChI=1S/C28H27N3O4S/c1-19-7-11-21(12-8-19)26(28(34)29-17-23-5-3-15-35-23)31(22-13-9-20(2)10-14-22)25(32)18-30-27(33)24-6-4-16-36-24/h3-16,26H,17-18H2,1-2H3,(H,29,34)(H,30,33)
InChIKeyMRGDBGAZBRNNHC-UHFFFAOYSA-N
MW501.61 g/mol
LogP4.78
Rot. Bonds9

About N-[2-(N-[2-(furan-2-ylmethylamino)-1-(4-methylphenyl)-2-oxoethyl]-4-methylanilino)-2-oxoethyl]thiophene-2-carboxamide

N-[2-(N-[2-(furan-2-ylmethylamino)-1-(4-methylphenyl)-2-oxoethyl]-4-methylanilino)-2-oxoethyl]thiophene-2-carboxamide (PubChem CID 3215617) has the molecular formula C28H27N3O4S and a molecular weight of 501.61 g/mol. Its IUPAC name is N-[2-(N-[2-(furan-2-ylmethylamino)-1-(4-methylphenyl)-2-oxoethyl]-4-methylanilino)-2-oxoethyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-(N-[2-(furan-2-ylmethylamino)-1-(4-methylphenyl)-2-oxoethyl]-4-methylanilino)-2-oxoethyl]thiophene-2-carboxamide
PubChem CID3215617
Molecular FormulaC28H27N3O4S
Molecular Weight501.61 g/mol
Exact Mass501.17
IUPAC NameN-[2-(N-[2-(furan-2-ylmethylamino)-1-(4-methylphenyl)-2-oxoethyl]-4-methylanilino)-2-oxoethyl]thiophene-2-carboxamide
SMILESCc1ccc(C(C(=O)NCc2ccco2)N(C(=O)CNC(=O)c2cccs2)c2ccc(C)cc2)cc1
InChIInChI=1S/C28H27N3O4S/c1-19-7-11-21(12-8-19)26(28(34)29-17-23-5-3-15-35-23)31(22-13-9-20(2)10-14-22)25(32)18-30-27(33)24-6-4-16-36-24/h3-16,26H,17-18H2,1-2H3,(H,29,34)(H,30,33)
InChIKeyMRGDBGAZBRNNHC-UHFFFAOYSA-N
XLogP4.78
TPSA91.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.61
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(N-[2-(furan-2-ylmethylamino)-1-(4-methylphenyl)-2-oxoethyl]-4-methylanilino)-2-oxoethyl]thiophene-2-carboxamide?
The IUPAC name of N-[2-(N-[2-(furan-2-ylmethylamino)-1-(4-methylphenyl)-2-oxoethyl]-4-methylanilino)-2-oxoethyl]thiophene-2-carboxamide (CID 3215617) is N-[2-(N-[2-(furan-2-ylmethylamino)-1-(4-methylphenyl)-2-oxoethyl]-4-methylanilino)-2-oxoethyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[2-(N-[2-(furan-2-ylmethylamino)-1-(4-methylphenyl)-2-oxoethyl]-4-methylanilino)-2-oxoethyl]thiophene-2-carboxamide?
The canonical SMILES for N-[2-(N-[2-(furan-2-ylmethylamino)-1-(4-methylphenyl)-2-oxoethyl]-4-methylanilino)-2-oxoethyl]thiophene-2-carboxamide is Cc1ccc(C(C(=O)NCc2ccco2)N(C(=O)CNC(=O)c2cccs2)c2ccc(C)cc2)cc1.
What is the InChIKey of N-[2-(N-[2-(furan-2-ylmethylamino)-1-(4-methylphenyl)-2-oxoethyl]-4-methylanilino)-2-oxoethyl]thiophene-2-carboxamide?
The InChIKey is MRGDBGAZBRNNHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O4S/c1-19-7-11-21(12-8-19)26(28(34)29-17-23-5-3-15-35-23)31(22-13-9-20(2)10-14-22)25(32)18-30-27(33)24-6-4-16-36-24/h3-16,26H,17-18H2,1-2H3,(H,29,34)(H,30,33).
What are the key properties of N-[2-(N-[2-(furan-2-ylmethylamino)-1-(4-methylphenyl)-2-oxoethyl]-4-methylanilino)-2-oxoethyl]thiophene-2-carboxamide?
N-[2-(N-[2-(furan-2-ylmethylamino)-1-(4-methylphenyl)-2-oxoethyl]-4-methylanilino)-2-oxoethyl]thiophene-2-carboxamide has a molecular weight of 501.61 g/mol, XLogP of 4.78, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(N-[2-(furan-2-ylmethylamino)-1-(4-methylphenyl)-2-oxoethyl]-4-methylanilino)-2-oxoethyl]thiophene-2-carboxamide is sourced from PubChem (CID 3215617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).