N-[2-[4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-prop-2-enylcyclopropanecarboxamide

C24H27ClN2O3S — CID 46010253

About N-[2-[4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-prop-2-enylcyclopropanecarboxamide

N-[2-[4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-prop-2-enylcyclopropanecarboxamide (PubChem CID 46010253) has the molecular formula C24H27ClN2O3S and a molecular weight of 459.01 g/mol. Its IUPAC name is N-[2-[4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-prop-2-enylcyclopropanecarboxamide.

Molecular Properties

• Compound Name: N-[2-[4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-prop-2-enylcyclopropanecarboxamide
• PubChem CID: 46010253
• Molecular Formula: C24H27ClN2O3S
• Molecular Weight: 459.01 g/mol
• Exact Mass: 458.14
• IUPAC Name: N-[2-[4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-prop-2-enylcyclopropanecarboxamide
• SMILES: C=CCN(CC(=O)N1CCc2sccc2C1COc1ccc(Cl)c(C)c1)C(=O)C1CC1
• InChI: InChI=1S/C24H27ClN2O3S/c1-3-10-26(24(29)17-4-5-17)14-23(28)27-11-8-22-19(9-12-31-22)21(27)15-30-18-6-7-20(25)16(2)13-18/h3,6-7,9,12-13,17,21H,1,4-5,8,10-11,14-15H2,2H3
• InChIKey: KZWXTWTYDQFLFG-UHFFFAOYSA-N
• XLogP: 4.64
• TPSA: 49.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.01
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[2-[4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-prop-2-enylcyclopropanecarboxamide (CID 46010253) is N-[2-[4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-prop-2-enylcyclopropanecarboxamide.

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

The canonical SMILES for N-[2-[4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-prop-2-enylcyclopropanecarboxamide is C=CCN(CC(=O)N1CCc2sccc2C1COc1ccc(Cl)c(C)c1)C(=O)C1CC1.

What is the InChIKey of N-[2-[4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-prop-2-enylcyclopropanecarboxamide?

The InChIKey is KZWXTWTYDQFLFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN2O3S/c1-3-10-26(24(29)17-4-5-17)14-23(28)27-11-8-22-19(9-12-31-22)21(27)15-30-18-6-7-20(25)16(2)13-18/h3,6-7,9,12-13,17,21H,1,4-5,8,10-11,14-15H2,2H3.

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

N-[2-[4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-prop-2-enylcyclopropanecarboxamide has a molecular weight of 459.01 g/mol, XLogP of 4.64, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-prop-2-enylcyclopropanecarboxamide is sourced from PubChem (CID 46010253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).