N-[2-(3-fluoro-N-[(1S)-2-(furan-2-ylmethylamino)-1-(4-methylphenyl)-2-oxoethyl]anilino)-2-oxoethyl]thiophene-2-carboxamide

C27H24FN3O4S — CID 25316637

About N-[2-(3-fluoro-N-[(1S)-2-(furan-2-ylmethylamino)-1-(4-methylphenyl)-2-oxoethyl]anilino)-2-oxoethyl]thiophene-2-carboxamide

N-[2-(3-fluoro-N-[(1S)-2-(furan-2-ylmethylamino)-1-(4-methylphenyl)-2-oxoethyl]anilino)-2-oxoethyl]thiophene-2-carboxamide (PubChem CID 25316637) has the molecular formula C27H24FN3O4S and a molecular weight of 505.57 g/mol. Its IUPAC name is N-[2-(3-fluoro-N-[(1S)-2-(furan-2-ylmethylamino)-1-(4-methylphenyl)-2-oxoethyl]anilino)-2-oxoethyl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-(3-fluoro-N-[(1S)-2-(furan-2-ylmethylamino)-1-(4-methylphenyl)-2-oxoethyl]anilino)-2-oxoethyl]thiophene-2-carboxamide
• PubChem CID: 25316637
• Molecular Formula: C27H24FN3O4S
• Molecular Weight: 505.57 g/mol
• Exact Mass: 505.15
• IUPAC Name: N-[2-(3-fluoro-N-[(1S)-2-(furan-2-ylmethylamino)-1-(4-methylphenyl)-2-oxoethyl]anilino)-2-oxoethyl]thiophene-2-carboxamide
• SMILES: Cc1ccc([C@@H](C(=O)NCc2ccco2)N(C(=O)CNC(=O)c2cccs2)c2cccc(F)c2)cc1
• InChI: InChI=1S/C27H24FN3O4S/c1-18-9-11-19(12-10-18)25(27(34)29-16-22-7-3-13-35-22)31(21-6-2-5-20(28)15-21)24(32)17-30-26(33)23-8-4-14-36-23/h2-15,25H,16-17H2,1H3,(H,29,34)(H,30,33)/t25-/m0/s1
• InChIKey: QGURGCICIKEUEG-VWLOTQADSA-N
• XLogP: 4.61
• TPSA: 91.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.57
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-fluoro-N-[(1S)-2-(furan-2-ylmethylamino)-1-(4-methylphenyl)-2-oxoethyl]anilino)-2-oxoethyl]thiophene-2-carboxamide?

The IUPAC name of N-[2-(3-fluoro-N-[(1S)-2-(furan-2-ylmethylamino)-1-(4-methylphenyl)-2-oxoethyl]anilino)-2-oxoethyl]thiophene-2-carboxamide (CID 25316637) is N-[2-(3-fluoro-N-[(1S)-2-(furan-2-ylmethylamino)-1-(4-methylphenyl)-2-oxoethyl]anilino)-2-oxoethyl]thiophene-2-carboxamide.

What is the SMILES notation for N-[2-(3-fluoro-N-[(1S)-2-(furan-2-ylmethylamino)-1-(4-methylphenyl)-2-oxoethyl]anilino)-2-oxoethyl]thiophene-2-carboxamide?

The canonical SMILES for N-[2-(3-fluoro-N-[(1S)-2-(furan-2-ylmethylamino)-1-(4-methylphenyl)-2-oxoethyl]anilino)-2-oxoethyl]thiophene-2-carboxamide is Cc1ccc([C@@H](C(=O)NCc2ccco2)N(C(=O)CNC(=O)c2cccs2)c2cccc(F)c2)cc1.

What is the InChIKey of N-[2-(3-fluoro-N-[(1S)-2-(furan-2-ylmethylamino)-1-(4-methylphenyl)-2-oxoethyl]anilino)-2-oxoethyl]thiophene-2-carboxamide?

The InChIKey is QGURGCICIKEUEG-VWLOTQADSA-N. The full InChI is InChI=1S/C27H24FN3O4S/c1-18-9-11-19(12-10-18)25(27(34)29-16-22-7-3-13-35-22)31(21-6-2-5-20(28)15-21)24(32)17-30-26(33)23-8-4-14-36-23/h2-15,25H,16-17H2,1H3,(H,29,34)(H,30,33)/t25-/m0/s1.

What are the key properties of N-[2-(3-fluoro-N-[(1S)-2-(furan-2-ylmethylamino)-1-(4-methylphenyl)-2-oxoethyl]anilino)-2-oxoethyl]thiophene-2-carboxamide?

N-[2-(3-fluoro-N-[(1S)-2-(furan-2-ylmethylamino)-1-(4-methylphenyl)-2-oxoethyl]anilino)-2-oxoethyl]thiophene-2-carboxamide has a molecular weight of 505.57 g/mol, XLogP of 4.61, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(3-fluoro-N-[(1S)-2-(furan-2-ylmethylamino)-1-(4-methylphenyl)-2-oxoethyl]anilino)-2-oxoethyl]thiophene-2-carboxamide is sourced from PubChem (CID 25316637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).