N-[2-(N-[1-(2-fluorophenyl)-2-(furan-2-ylmethylamino)-2-oxoethyl]-2,4,6-trimethylanilino)-2-oxoethyl]thiophene-2-carboxamide

C29H28FN3O4S — CID 3815468

About N-[2-(N-[1-(2-fluorophenyl)-2-(furan-2-ylmethylamino)-2-oxoethyl]-2,4,6-trimethylanilino)-2-oxoethyl]thiophene-2-carboxamide

N-[2-(N-[1-(2-fluorophenyl)-2-(furan-2-ylmethylamino)-2-oxoethyl]-2,4,6-trimethylanilino)-2-oxoethyl]thiophene-2-carboxamide (PubChem CID 3815468) has the molecular formula C29H28FN3O4S and a molecular weight of 533.63 g/mol. Its IUPAC name is N-[2-(N-[1-(2-fluorophenyl)-2-(furan-2-ylmethylamino)-2-oxoethyl]-2,4,6-trimethylanilino)-2-oxoethyl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-(N-[1-(2-fluorophenyl)-2-(furan-2-ylmethylamino)-2-oxoethyl]-2,4,6-trimethylanilino)-2-oxoethyl]thiophene-2-carboxamide
• PubChem CID: 3815468
• Molecular Formula: C29H28FN3O4S
• Molecular Weight: 533.63 g/mol
• Exact Mass: 533.18
• IUPAC Name: N-[2-(N-[1-(2-fluorophenyl)-2-(furan-2-ylmethylamino)-2-oxoethyl]-2,4,6-trimethylanilino)-2-oxoethyl]thiophene-2-carboxamide
• SMILES: Cc1cc(C)c(N(C(=O)CNC(=O)c2cccs2)C(C(=O)NCc2ccco2)c2ccccc2F)c(C)c1
• InChI: InChI=1S/C29H28FN3O4S/c1-18-14-19(2)26(20(3)15-18)33(25(34)17-32-28(35)24-11-7-13-38-24)27(22-9-4-5-10-23(22)30)29(36)31-16-21-8-6-12-37-21/h4-15,27H,16-17H2,1-3H3,(H,31,36)(H,32,35)
• InChIKey: MSGWLMLSDJRLJO-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 91.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.63
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[2-(N-[1-(2-fluorophenyl)-2-(furan-2-ylmethylamino)-2-oxoethyl]-2,4,6-trimethylanilino)-2-oxoethyl]thiophene-2-carboxamide?

The IUPAC name of N-[2-(N-[1-(2-fluorophenyl)-2-(furan-2-ylmethylamino)-2-oxoethyl]-2,4,6-trimethylanilino)-2-oxoethyl]thiophene-2-carboxamide (CID 3815468) is N-[2-(N-[1-(2-fluorophenyl)-2-(furan-2-ylmethylamino)-2-oxoethyl]-2,4,6-trimethylanilino)-2-oxoethyl]thiophene-2-carboxamide.

What is the SMILES notation for N-[2-(N-[1-(2-fluorophenyl)-2-(furan-2-ylmethylamino)-2-oxoethyl]-2,4,6-trimethylanilino)-2-oxoethyl]thiophene-2-carboxamide?

The canonical SMILES for N-[2-(N-[1-(2-fluorophenyl)-2-(furan-2-ylmethylamino)-2-oxoethyl]-2,4,6-trimethylanilino)-2-oxoethyl]thiophene-2-carboxamide is Cc1cc(C)c(N(C(=O)CNC(=O)c2cccs2)C(C(=O)NCc2ccco2)c2ccccc2F)c(C)c1.

What is the InChIKey of N-[2-(N-[1-(2-fluorophenyl)-2-(furan-2-ylmethylamino)-2-oxoethyl]-2,4,6-trimethylanilino)-2-oxoethyl]thiophene-2-carboxamide?

The InChIKey is MSGWLMLSDJRLJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FN3O4S/c1-18-14-19(2)26(20(3)15-18)33(25(34)17-32-28(35)24-11-7-13-38-24)27(22-9-4-5-10-23(22)30)29(36)31-16-21-8-6-12-37-21/h4-15,27H,16-17H2,1-3H3,(H,31,36)(H,32,35).

What are the key properties of N-[2-(N-[1-(2-fluorophenyl)-2-(furan-2-ylmethylamino)-2-oxoethyl]-2,4,6-trimethylanilino)-2-oxoethyl]thiophene-2-carboxamide?

N-[2-(N-[1-(2-fluorophenyl)-2-(furan-2-ylmethylamino)-2-oxoethyl]-2,4,6-trimethylanilino)-2-oxoethyl]thiophene-2-carboxamide has a molecular weight of 533.63 g/mol, XLogP of 5.23, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(N-[1-(2-fluorophenyl)-2-(furan-2-ylmethylamino)-2-oxoethyl]-2,4,6-trimethylanilino)-2-oxoethyl]thiophene-2-carboxamide is sourced from PubChem (CID 3815468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).