N-butan-2-yl-N-[2-[4-(4-tert-butylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-phenoxyacetamide

C31H38N2O3S — CID 5028105

About N-butan-2-yl-N-[2-[4-(4-tert-butylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-phenoxyacetamide

N-butan-2-yl-N-[2-[4-(4-tert-butylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-phenoxyacetamide (PubChem CID 5028105) has the molecular formula C31H38N2O3S and a molecular weight of 518.72 g/mol. Its IUPAC name is N-butan-2-yl-N-[2-[4-(4-tert-butylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-phenoxyacetamide.

Molecular Properties

• Compound Name: N-butan-2-yl-N-[2-[4-(4-tert-butylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-phenoxyacetamide
• PubChem CID: 5028105
• Molecular Formula: C31H38N2O3S
• Molecular Weight: 518.72 g/mol
• Exact Mass: 518.26
• IUPAC Name: N-butan-2-yl-N-[2-[4-(4-tert-butylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-phenoxyacetamide
• SMILES: CCC(C)N(CC(=O)N1CCc2sccc2C1c1ccc(C(C)(C)C)cc1)C(=O)COc1ccccc1
• InChI: InChI=1S/C31H38N2O3S/c1-6-22(2)33(29(35)21-36-25-10-8-7-9-11-25)20-28(34)32-18-16-27-26(17-19-37-27)30(32)23-12-14-24(15-13-23)31(3,4)5/h7-15,17,19,22,30H,6,16,18,20-21H2,1-5H3
• InChIKey: AMOVTLMWRQLPGI-UHFFFAOYSA-N
• XLogP: 6.23
• TPSA: 49.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.72
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-N-[2-[4-(4-tert-butylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-phenoxyacetamide?

The IUPAC name of N-butan-2-yl-N-[2-[4-(4-tert-butylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-phenoxyacetamide (CID 5028105) is N-butan-2-yl-N-[2-[4-(4-tert-butylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-phenoxyacetamide.

What is the SMILES notation for N-butan-2-yl-N-[2-[4-(4-tert-butylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-phenoxyacetamide?

The canonical SMILES for N-butan-2-yl-N-[2-[4-(4-tert-butylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-phenoxyacetamide is CCC(C)N(CC(=O)N1CCc2sccc2C1c1ccc(C(C)(C)C)cc1)C(=O)COc1ccccc1.

What is the InChIKey of N-butan-2-yl-N-[2-[4-(4-tert-butylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-phenoxyacetamide?

The InChIKey is AMOVTLMWRQLPGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N2O3S/c1-6-22(2)33(29(35)21-36-25-10-8-7-9-11-25)20-28(34)32-18-16-27-26(17-19-37-27)30(32)23-12-14-24(15-13-23)31(3,4)5/h7-15,17,19,22,30H,6,16,18,20-21H2,1-5H3.

What are the key properties of N-butan-2-yl-N-[2-[4-(4-tert-butylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-phenoxyacetamide?

N-butan-2-yl-N-[2-[4-(4-tert-butylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-phenoxyacetamide has a molecular weight of 518.72 g/mol, XLogP of 6.23, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-butan-2-yl-N-[2-[4-(4-tert-butylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-phenoxyacetamide is sourced from PubChem (CID 5028105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).