N-[3-[morpholin-4-yl-(4-propan-2-ylphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide

C27H32N2O3S — CID 46740168

About N-[3-[morpholin-4-yl-(4-propan-2-ylphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide

N-[3-[morpholin-4-yl-(4-propan-2-ylphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide (PubChem CID 46740168) has the molecular formula C27H32N2O3S and a molecular weight of 464.63 g/mol. Its IUPAC name is N-[3-[morpholin-4-yl-(4-propan-2-ylphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-[morpholin-4-yl-(4-propan-2-ylphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide
• PubChem CID: 46740168
• Molecular Formula: C27H32N2O3S
• Molecular Weight: 464.63 g/mol
• Exact Mass: 464.21
• IUPAC Name: N-[3-[morpholin-4-yl-(4-propan-2-ylphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide
• SMILES: CC(C)c1ccc(C(c2c(NC(=O)c3ccco3)sc3c2CCCC3)N2CCOCC2)cc1
• InChI: InChI=1S/C27H32N2O3S/c1-18(2)19-9-11-20(12-10-19)25(29-13-16-31-17-14-29)24-21-6-3-4-8-23(21)33-27(24)28-26(30)22-7-5-15-32-22/h5,7,9-12,15,18,25H,3-4,6,8,13-14,16-17H2,1-2H3,(H,28,30)
• InChIKey: HRWKIBBENMZROM-UHFFFAOYSA-N
• XLogP: 6.02
• TPSA: 54.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.63
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[3-[morpholin-4-yl-(4-propan-2-ylphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide?

The IUPAC name of N-[3-[morpholin-4-yl-(4-propan-2-ylphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide (CID 46740168) is N-[3-[morpholin-4-yl-(4-propan-2-ylphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide.

What is the SMILES notation for N-[3-[morpholin-4-yl-(4-propan-2-ylphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide?

The canonical SMILES for N-[3-[morpholin-4-yl-(4-propan-2-ylphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide is CC(C)c1ccc(C(c2c(NC(=O)c3ccco3)sc3c2CCCC3)N2CCOCC2)cc1.

What is the InChIKey of N-[3-[morpholin-4-yl-(4-propan-2-ylphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide?

The InChIKey is HRWKIBBENMZROM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O3S/c1-18(2)19-9-11-20(12-10-19)25(29-13-16-31-17-14-29)24-21-6-3-4-8-23(21)33-27(24)28-26(30)22-7-5-15-32-22/h5,7,9-12,15,18,25H,3-4,6,8,13-14,16-17H2,1-2H3,(H,28,30).

What are the key properties of N-[3-[morpholin-4-yl-(4-propan-2-ylphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide?

N-[3-[morpholin-4-yl-(4-propan-2-ylphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide has a molecular weight of 464.63 g/mol, XLogP of 6.02, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[morpholin-4-yl-(4-propan-2-ylphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide is sourced from PubChem (CID 46740168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).