N-[2-(4-acetyl-N-[(1S)-1-(2-fluorophenyl)-2-(furan-2-ylmethylamino)-2-oxoethyl]anilino)-2-oxoethyl]thiophene-2-carboxamide

C28H24FN3O5S — CID 98108603

About N-[2-(4-acetyl-N-[(1S)-1-(2-fluorophenyl)-2-(furan-2-ylmethylamino)-2-oxoethyl]anilino)-2-oxoethyl]thiophene-2-carboxamide

N-[2-(4-acetyl-N-[(1S)-1-(2-fluorophenyl)-2-(furan-2-ylmethylamino)-2-oxoethyl]anilino)-2-oxoethyl]thiophene-2-carboxamide (PubChem CID 98108603) has the molecular formula C28H24FN3O5S and a molecular weight of 533.58 g/mol. Its IUPAC name is N-[2-(4-acetyl-N-[(1S)-1-(2-fluorophenyl)-2-(furan-2-ylmethylamino)-2-oxoethyl]anilino)-2-oxoethyl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-(4-acetyl-N-[(1S)-1-(2-fluorophenyl)-2-(furan-2-ylmethylamino)-2-oxoethyl]anilino)-2-oxoethyl]thiophene-2-carboxamide
• PubChem CID: 98108603
• Molecular Formula: C28H24FN3O5S
• Molecular Weight: 533.58 g/mol
• Exact Mass: 533.14
• IUPAC Name: N-[2-(4-acetyl-N-[(1S)-1-(2-fluorophenyl)-2-(furan-2-ylmethylamino)-2-oxoethyl]anilino)-2-oxoethyl]thiophene-2-carboxamide
• SMILES: CC(=O)c1ccc(N(C(=O)CNC(=O)c2cccs2)[C@H](C(=O)NCc2ccco2)c2ccccc2F)cc1
• InChI: InChI=1S/C28H24FN3O5S/c1-18(33)19-10-12-20(13-11-19)32(25(34)17-31-27(35)24-9-5-15-38-24)26(22-7-2-3-8-23(22)29)28(36)30-16-21-6-4-14-37-21/h2-15,26H,16-17H2,1H3,(H,30,36)(H,31,35)/t26-/m0/s1
• InChIKey: WQTSEFZYXHNZHH-SANMLTNESA-N
• XLogP: 4.50
• TPSA: 108.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.58
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[2-(4-acetyl-N-[(1S)-1-(2-fluorophenyl)-2-(furan-2-ylmethylamino)-2-oxoethyl]anilino)-2-oxoethyl]thiophene-2-carboxamide (CID 98108603) is N-[2-(4-acetyl-N-[(1S)-1-(2-fluorophenyl)-2-(furan-2-ylmethylamino)-2-oxoethyl]anilino)-2-oxoethyl]thiophene-2-carboxamide.

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

The canonical SMILES for N-[2-(4-acetyl-N-[(1S)-1-(2-fluorophenyl)-2-(furan-2-ylmethylamino)-2-oxoethyl]anilino)-2-oxoethyl]thiophene-2-carboxamide is CC(=O)c1ccc(N(C(=O)CNC(=O)c2cccs2)[C@H](C(=O)NCc2ccco2)c2ccccc2F)cc1.

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

The InChIKey is WQTSEFZYXHNZHH-SANMLTNESA-N. The full InChI is InChI=1S/C28H24FN3O5S/c1-18(33)19-10-12-20(13-11-19)32(25(34)17-31-27(35)24-9-5-15-38-24)26(22-7-2-3-8-23(22)29)28(36)30-16-21-6-4-14-37-21/h2-15,26H,16-17H2,1H3,(H,30,36)(H,31,35)/t26-/m0/s1.

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

N-[2-(4-acetyl-N-[(1S)-1-(2-fluorophenyl)-2-(furan-2-ylmethylamino)-2-oxoethyl]anilino)-2-oxoethyl]thiophene-2-carboxamide has a molecular weight of 533.58 g/mol, XLogP of 4.50, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(4-acetyl-N-[(1S)-1-(2-fluorophenyl)-2-(furan-2-ylmethylamino)-2-oxoethyl]anilino)-2-oxoethyl]thiophene-2-carboxamide is sourced from PubChem (CID 98108603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).