N-[2-[1,3-benzodioxol-5-ylmethyl-[1-(2-fluorophenyl)-2-(furan-2-ylmethylamino)-2-oxoethyl]amino]-2-oxoethyl]thiophene-2-carboxamide

C28H24FN3O6S — CID 3215567

About N-[2-[1,3-benzodioxol-5-ylmethyl-[1-(2-fluorophenyl)-2-(furan-2-ylmethylamino)-2-oxoethyl]amino]-2-oxoethyl]thiophene-2-carboxamide

N-[2-[1,3-benzodioxol-5-ylmethyl-[1-(2-fluorophenyl)-2-(furan-2-ylmethylamino)-2-oxoethyl]amino]-2-oxoethyl]thiophene-2-carboxamide (PubChem CID 3215567) has the molecular formula C28H24FN3O6S and a molecular weight of 549.58 g/mol. Its IUPAC name is N-[2-[1,3-benzodioxol-5-ylmethyl-[1-(2-fluorophenyl)-2-(furan-2-ylmethylamino)-2-oxoethyl]amino]-2-oxoethyl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-[1,3-benzodioxol-5-ylmethyl-[1-(2-fluorophenyl)-2-(furan-2-ylmethylamino)-2-oxoethyl]amino]-2-oxoethyl]thiophene-2-carboxamide
• PubChem CID: 3215567
• Molecular Formula: C28H24FN3O6S
• Molecular Weight: 549.58 g/mol
• Exact Mass: 549.14
• IUPAC Name: N-[2-[1,3-benzodioxol-5-ylmethyl-[1-(2-fluorophenyl)-2-(furan-2-ylmethylamino)-2-oxoethyl]amino]-2-oxoethyl]thiophene-2-carboxamide
• SMILES: O=C(NCC(=O)N(Cc1ccc2c(c1)OCO2)C(C(=O)NCc1ccco1)c1ccccc1F)c1cccs1
• InChI: InChI=1S/C28H24FN3O6S/c29-21-7-2-1-6-20(21)26(28(35)30-14-19-5-3-11-36-19)32(16-18-9-10-22-23(13-18)38-17-37-22)25(33)15-31-27(34)24-8-4-12-39-24/h1-13,26H,14-17H2,(H,30,35)(H,31,34)
• InChIKey: OICAYJMQWZGANT-UHFFFAOYSA-N
• XLogP: 4.03
• TPSA: 110.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.58
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[2-[1,3-benzodioxol-5-ylmethyl-[1-(2-fluorophenyl)-2-(furan-2-ylmethylamino)-2-oxoethyl]amino]-2-oxoethyl]thiophene-2-carboxamide?

The IUPAC name of N-[2-[1,3-benzodioxol-5-ylmethyl-[1-(2-fluorophenyl)-2-(furan-2-ylmethylamino)-2-oxoethyl]amino]-2-oxoethyl]thiophene-2-carboxamide (CID 3215567) is N-[2-[1,3-benzodioxol-5-ylmethyl-[1-(2-fluorophenyl)-2-(furan-2-ylmethylamino)-2-oxoethyl]amino]-2-oxoethyl]thiophene-2-carboxamide.

What is the SMILES notation for N-[2-[1,3-benzodioxol-5-ylmethyl-[1-(2-fluorophenyl)-2-(furan-2-ylmethylamino)-2-oxoethyl]amino]-2-oxoethyl]thiophene-2-carboxamide?

The canonical SMILES for N-[2-[1,3-benzodioxol-5-ylmethyl-[1-(2-fluorophenyl)-2-(furan-2-ylmethylamino)-2-oxoethyl]amino]-2-oxoethyl]thiophene-2-carboxamide is O=C(NCC(=O)N(Cc1ccc2c(c1)OCO2)C(C(=O)NCc1ccco1)c1ccccc1F)c1cccs1.

What is the InChIKey of N-[2-[1,3-benzodioxol-5-ylmethyl-[1-(2-fluorophenyl)-2-(furan-2-ylmethylamino)-2-oxoethyl]amino]-2-oxoethyl]thiophene-2-carboxamide?

The InChIKey is OICAYJMQWZGANT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24FN3O6S/c29-21-7-2-1-6-20(21)26(28(35)30-14-19-5-3-11-36-19)32(16-18-9-10-22-23(13-18)38-17-37-22)25(33)15-31-27(34)24-8-4-12-39-24/h1-13,26H,14-17H2,(H,30,35)(H,31,34).

What are the key properties of N-[2-[1,3-benzodioxol-5-ylmethyl-[1-(2-fluorophenyl)-2-(furan-2-ylmethylamino)-2-oxoethyl]amino]-2-oxoethyl]thiophene-2-carboxamide?

N-[2-[1,3-benzodioxol-5-ylmethyl-[1-(2-fluorophenyl)-2-(furan-2-ylmethylamino)-2-oxoethyl]amino]-2-oxoethyl]thiophene-2-carboxamide has a molecular weight of 549.58 g/mol, XLogP of 4.03, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[1,3-benzodioxol-5-ylmethyl-[1-(2-fluorophenyl)-2-(furan-2-ylmethylamino)-2-oxoethyl]amino]-2-oxoethyl]thiophene-2-carboxamide is sourced from PubChem (CID 3215567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).