N-[3-[(1E)-1-hydroxyimino-2,3-dihydroindene-5-carbonyl]thieno[2,3-c]pyridin-2-yl]-N-[(4-methoxyphenyl)methyl]propanamide

C28H25N3O4S — CID 87867963

About N-[3-[(1E)-1-hydroxyimino-2,3-dihydroindene-5-carbonyl]thieno[2,3-c]pyridin-2-yl]-N-[(4-methoxyphenyl)methyl]propanamide

N-[3-[(1E)-1-hydroxyimino-2,3-dihydroindene-5-carbonyl]thieno[2,3-c]pyridin-2-yl]-N-[(4-methoxyphenyl)methyl]propanamide (PubChem CID 87867963) has the molecular formula C28H25N3O4S and a molecular weight of 499.59 g/mol. Its IUPAC name is N-[3-[(1E)-1-hydroxyimino-2,3-dihydroindene-5-carbonyl]thieno[2,3-c]pyridin-2-yl]-N-[(4-methoxyphenyl)methyl]propanamide.

Molecular Properties

• Compound Name: N-[3-[(1E)-1-hydroxyimino-2,3-dihydroindene-5-carbonyl]thieno[2,3-c]pyridin-2-yl]-N-[(4-methoxyphenyl)methyl]propanamide
• PubChem CID: 87867963
• Molecular Formula: C28H25N3O4S
• Molecular Weight: 499.59 g/mol
• Exact Mass: 499.16
• IUPAC Name: N-[3-[(1E)-1-hydroxyimino-2,3-dihydroindene-5-carbonyl]thieno[2,3-c]pyridin-2-yl]-N-[(4-methoxyphenyl)methyl]propanamide
• SMILES: CCC(=O)N(Cc1ccc(OC)cc1)c1sc2cnccc2c1C(=O)c1ccc2c(c1)CC/C2=N\O
• InChI: InChI=1S/C28H25N3O4S/c1-3-25(32)31(16-17-4-8-20(35-2)9-5-17)28-26(22-12-13-29-15-24(22)36-28)27(33)19-6-10-21-18(14-19)7-11-23(21)30-34/h4-6,8-10,12-15,34H,3,7,11,16H2,1-2H3/b30-23+
• InChIKey: GEEFOAPOOURGEM-JJKYIXSRSA-N
• XLogP: 5.60
• TPSA: 92.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.59
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[(1E)-1-hydroxyimino-2,3-dihydroindene-5-carbonyl]thieno[2,3-c]pyridin-2-yl]-N-[(4-methoxyphenyl)methyl]propanamide?

The IUPAC name of N-[3-[(1E)-1-hydroxyimino-2,3-dihydroindene-5-carbonyl]thieno[2,3-c]pyridin-2-yl]-N-[(4-methoxyphenyl)methyl]propanamide (CID 87867963) is N-[3-[(1E)-1-hydroxyimino-2,3-dihydroindene-5-carbonyl]thieno[2,3-c]pyridin-2-yl]-N-[(4-methoxyphenyl)methyl]propanamide.

What is the SMILES notation for N-[3-[(1E)-1-hydroxyimino-2,3-dihydroindene-5-carbonyl]thieno[2,3-c]pyridin-2-yl]-N-[(4-methoxyphenyl)methyl]propanamide?

The canonical SMILES for N-[3-[(1E)-1-hydroxyimino-2,3-dihydroindene-5-carbonyl]thieno[2,3-c]pyridin-2-yl]-N-[(4-methoxyphenyl)methyl]propanamide is CCC(=O)N(Cc1ccc(OC)cc1)c1sc2cnccc2c1C(=O)c1ccc2c(c1)CC/C2=N\O.

What is the InChIKey of N-[3-[(1E)-1-hydroxyimino-2,3-dihydroindene-5-carbonyl]thieno[2,3-c]pyridin-2-yl]-N-[(4-methoxyphenyl)methyl]propanamide?

The InChIKey is GEEFOAPOOURGEM-JJKYIXSRSA-N. The full InChI is InChI=1S/C28H25N3O4S/c1-3-25(32)31(16-17-4-8-20(35-2)9-5-17)28-26(22-12-13-29-15-24(22)36-28)27(33)19-6-10-21-18(14-19)7-11-23(21)30-34/h4-6,8-10,12-15,34H,3,7,11,16H2,1-2H3/b30-23+.

What are the key properties of N-[3-[(1E)-1-hydroxyimino-2,3-dihydroindene-5-carbonyl]thieno[2,3-c]pyridin-2-yl]-N-[(4-methoxyphenyl)methyl]propanamide?

N-[3-[(1E)-1-hydroxyimino-2,3-dihydroindene-5-carbonyl]thieno[2,3-c]pyridin-2-yl]-N-[(4-methoxyphenyl)methyl]propanamide has a molecular weight of 499.59 g/mol, XLogP of 5.60, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(1E)-1-hydroxyimino-2,3-dihydroindene-5-carbonyl]thieno[2,3-c]pyridin-2-yl]-N-[(4-methoxyphenyl)methyl]propanamide is sourced from PubChem (CID 87867963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).