N-[6-tert-butyl-3-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide

C22H28N2O4S — CID 2898942

About N-[6-tert-butyl-3-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide

N-[6-tert-butyl-3-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide (PubChem CID 2898942) has the molecular formula C22H28N2O4S and a molecular weight of 416.54 g/mol. Its IUPAC name is N-[6-tert-butyl-3-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[6-tert-butyl-3-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide
• PubChem CID: 2898942
• Molecular Formula: C22H28N2O4S
• Molecular Weight: 416.54 g/mol
• Exact Mass: 416.18
• IUPAC Name: N-[6-tert-butyl-3-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide
• SMILES: CC(C)(C)C1CCc2c(sc(NC(=O)c3ccco3)c2C(=O)N2CCOCC2)C1
• InChI: InChI=1S/C22H28N2O4S/c1-22(2,3)14-6-7-15-17(13-14)29-20(23-19(25)16-5-4-10-28-16)18(15)21(26)24-8-11-27-12-9-24/h4-5,10,14H,6-9,11-13H2,1-3H3,(H,23,25)
• InChIKey: DOOUKAFKTJAQPD-UHFFFAOYSA-N
• XLogP: 4.22
• TPSA: 71.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	416.54
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[6-tert-butyl-3-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide?

The IUPAC name of N-[6-tert-butyl-3-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide (CID 2898942) is N-[6-tert-butyl-3-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide.

What is the SMILES notation for N-[6-tert-butyl-3-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide?

The canonical SMILES for N-[6-tert-butyl-3-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide is CC(C)(C)C1CCc2c(sc(NC(=O)c3ccco3)c2C(=O)N2CCOCC2)C1.

What is the InChIKey of N-[6-tert-butyl-3-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide?

The InChIKey is DOOUKAFKTJAQPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O4S/c1-22(2,3)14-6-7-15-17(13-14)29-20(23-19(25)16-5-4-10-28-16)18(15)21(26)24-8-11-27-12-9-24/h4-5,10,14H,6-9,11-13H2,1-3H3,(H,23,25).

What are the key properties of N-[6-tert-butyl-3-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide?

N-[6-tert-butyl-3-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide has a molecular weight of 416.54 g/mol, XLogP of 4.22, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-tert-butyl-3-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide is sourced from PubChem (CID 2898942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).