N-[1-[(5-chlorothiophen-2-yl)methyl-ethylamino]-1-oxo-3-phenylpropan-2-yl]furan-2-carboxamide

C21H21ClN2O3S — CID 55361191

About N-[1-[(5-chlorothiophen-2-yl)methyl-ethylamino]-1-oxo-3-phenylpropan-2-yl]furan-2-carboxamide

N-[1-[(5-chlorothiophen-2-yl)methyl-ethylamino]-1-oxo-3-phenylpropan-2-yl]furan-2-carboxamide (PubChem CID 55361191) has the molecular formula C21H21ClN2O3S and a molecular weight of 416.93 g/mol. Its IUPAC name is N-[1-[(5-chlorothiophen-2-yl)methyl-ethylamino]-1-oxo-3-phenylpropan-2-yl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-[(5-chlorothiophen-2-yl)methyl-ethylamino]-1-oxo-3-phenylpropan-2-yl]furan-2-carboxamide
• PubChem CID: 55361191
• Molecular Formula: C21H21ClN2O3S
• Molecular Weight: 416.93 g/mol
• Exact Mass: 416.10
• IUPAC Name: N-[1-[(5-chlorothiophen-2-yl)methyl-ethylamino]-1-oxo-3-phenylpropan-2-yl]furan-2-carboxamide
• SMILES: CCN(Cc1ccc(Cl)s1)C(=O)C(Cc1ccccc1)NC(=O)c1ccco1
• InChI: InChI=1S/C21H21ClN2O3S/c1-2-24(14-16-10-11-19(22)28-16)21(26)17(13-15-7-4-3-5-8-15)23-20(25)18-9-6-12-27-18/h3-12,17H,2,13-14H2,1H3,(H,23,25)
• InChIKey: LNMGANIDDHDDNG-UHFFFAOYSA-N
• XLogP: 4.38
• TPSA: 62.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	416.93
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[1-[(5-chlorothiophen-2-yl)methyl-ethylamino]-1-oxo-3-phenylpropan-2-yl]furan-2-carboxamide?

The IUPAC name of N-[1-[(5-chlorothiophen-2-yl)methyl-ethylamino]-1-oxo-3-phenylpropan-2-yl]furan-2-carboxamide (CID 55361191) is N-[1-[(5-chlorothiophen-2-yl)methyl-ethylamino]-1-oxo-3-phenylpropan-2-yl]furan-2-carboxamide.

What is the SMILES notation for N-[1-[(5-chlorothiophen-2-yl)methyl-ethylamino]-1-oxo-3-phenylpropan-2-yl]furan-2-carboxamide?

The canonical SMILES for N-[1-[(5-chlorothiophen-2-yl)methyl-ethylamino]-1-oxo-3-phenylpropan-2-yl]furan-2-carboxamide is CCN(Cc1ccc(Cl)s1)C(=O)C(Cc1ccccc1)NC(=O)c1ccco1.

What is the InChIKey of N-[1-[(5-chlorothiophen-2-yl)methyl-ethylamino]-1-oxo-3-phenylpropan-2-yl]furan-2-carboxamide?

The InChIKey is LNMGANIDDHDDNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O3S/c1-2-24(14-16-10-11-19(22)28-16)21(26)17(13-15-7-4-3-5-8-15)23-20(25)18-9-6-12-27-18/h3-12,17H,2,13-14H2,1H3,(H,23,25).

What are the key properties of N-[1-[(5-chlorothiophen-2-yl)methyl-ethylamino]-1-oxo-3-phenylpropan-2-yl]furan-2-carboxamide?

N-[1-[(5-chlorothiophen-2-yl)methyl-ethylamino]-1-oxo-3-phenylpropan-2-yl]furan-2-carboxamide has a molecular weight of 416.93 g/mol, XLogP of 4.38, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(5-chlorothiophen-2-yl)methyl-ethylamino]-1-oxo-3-phenylpropan-2-yl]furan-2-carboxamide is sourced from PubChem (CID 55361191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).