5-bromo-N-[1-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-ethylamino]-1-oxopropan-2-yl]thiophene-2-carboxamide

C20H22BrN3O5S — CID 55910494

About 5-bromo-N-[1-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-ethylamino]-1-oxopropan-2-yl]thiophene-2-carboxamide

5-bromo-N-[1-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-ethylamino]-1-oxopropan-2-yl]thiophene-2-carboxamide (PubChem CID 55910494) has the molecular formula C20H22BrN3O5S and a molecular weight of 496.38 g/mol. Its IUPAC name is 5-bromo-N-[1-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-ethylamino]-1-oxopropan-2-yl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: 5-bromo-N-[1-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-ethylamino]-1-oxopropan-2-yl]thiophene-2-carboxamide
• PubChem CID: 55910494
• Molecular Formula: C20H22BrN3O5S
• Molecular Weight: 496.38 g/mol
• Exact Mass: 495.05
• IUPAC Name: 5-bromo-N-[1-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-ethylamino]-1-oxopropan-2-yl]thiophene-2-carboxamide
• SMILES: CCN(CC(=O)Nc1ccc2c(c1)OCCO2)C(=O)C(C)NC(=O)c1ccc(Br)s1
• InChI: InChI=1S/C20H22BrN3O5S/c1-3-24(20(27)12(2)22-19(26)16-6-7-17(21)30-16)11-18(25)23-13-4-5-14-15(10-13)29-9-8-28-14/h4-7,10,12H,3,8-9,11H2,1-2H3,(H,22,26)(H,23,25)
• InChIKey: QVZLZJHKDNBFIG-UHFFFAOYSA-N
• XLogP: 2.89
• TPSA: 96.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.38
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[1-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-ethylamino]-1-oxopropan-2-yl]thiophene-2-carboxamide?

The IUPAC name of 5-bromo-N-[1-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-ethylamino]-1-oxopropan-2-yl]thiophene-2-carboxamide (CID 55910494) is 5-bromo-N-[1-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-ethylamino]-1-oxopropan-2-yl]thiophene-2-carboxamide.

What is the SMILES notation for 5-bromo-N-[1-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-ethylamino]-1-oxopropan-2-yl]thiophene-2-carboxamide?

The canonical SMILES for 5-bromo-N-[1-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-ethylamino]-1-oxopropan-2-yl]thiophene-2-carboxamide is CCN(CC(=O)Nc1ccc2c(c1)OCCO2)C(=O)C(C)NC(=O)c1ccc(Br)s1.

What is the InChIKey of 5-bromo-N-[1-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-ethylamino]-1-oxopropan-2-yl]thiophene-2-carboxamide?

The InChIKey is QVZLZJHKDNBFIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrN3O5S/c1-3-24(20(27)12(2)22-19(26)16-6-7-17(21)30-16)11-18(25)23-13-4-5-14-15(10-13)29-9-8-28-14/h4-7,10,12H,3,8-9,11H2,1-2H3,(H,22,26)(H,23,25).

What are the key properties of 5-bromo-N-[1-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-ethylamino]-1-oxopropan-2-yl]thiophene-2-carboxamide?

5-bromo-N-[1-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-ethylamino]-1-oxopropan-2-yl]thiophene-2-carboxamide has a molecular weight of 496.38 g/mol, XLogP of 2.89, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-N-[1-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-ethylamino]-1-oxopropan-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 55910494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).