N-butyl-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methyl-3-nitrobenzamide

C28H31N3O5S — CID 3571709

About N-butyl-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methyl-3-nitrobenzamide

N-butyl-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methyl-3-nitrobenzamide (PubChem CID 3571709) has the molecular formula C28H31N3O5S and a molecular weight of 521.64 g/mol. Its IUPAC name is N-butyl-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methyl-3-nitrobenzamide.

Molecular Properties

• Compound Name: N-butyl-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methyl-3-nitrobenzamide
• PubChem CID: 3571709
• Molecular Formula: C28H31N3O5S
• Molecular Weight: 521.64 g/mol
• Exact Mass: 521.20
• IUPAC Name: N-butyl-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methyl-3-nitrobenzamide
• SMILES: CCCCN(CC(=O)N1CCc2sccc2C1c1ccc(OC)cc1)C(=O)c1ccc(C)c([N+](=O)[O-])c1
• InChI: InChI=1S/C28H31N3O5S/c1-4-5-14-29(28(33)21-7-6-19(2)24(17-21)31(34)35)18-26(32)30-15-12-25-23(13-16-37-25)27(30)20-8-10-22(36-3)11-9-20/h6-11,13,16-17,27H,4-5,12,14-15,18H2,1-3H3
• InChIKey: GPVXETBIGKVUQG-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 92.99 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.64
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-butyl-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methyl-3-nitrobenzamide?

The IUPAC name of N-butyl-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methyl-3-nitrobenzamide (CID 3571709) is N-butyl-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methyl-3-nitrobenzamide.

What is the SMILES notation for N-butyl-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methyl-3-nitrobenzamide?

The canonical SMILES for N-butyl-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methyl-3-nitrobenzamide is CCCCN(CC(=O)N1CCc2sccc2C1c1ccc(OC)cc1)C(=O)c1ccc(C)c([N+](=O)[O-])c1.

What is the InChIKey of N-butyl-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methyl-3-nitrobenzamide?

The InChIKey is GPVXETBIGKVUQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O5S/c1-4-5-14-29(28(33)21-7-6-19(2)24(17-21)31(34)35)18-26(32)30-15-12-25-23(13-16-37-25)27(30)20-8-10-22(36-3)11-9-20/h6-11,13,16-17,27H,4-5,12,14-15,18H2,1-3H3.

What are the key properties of N-butyl-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methyl-3-nitrobenzamide?

N-butyl-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methyl-3-nitrobenzamide has a molecular weight of 521.64 g/mol, XLogP of 5.39, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-butyl-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methyl-3-nitrobenzamide is sourced from PubChem (CID 3571709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).