N-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(3-methoxypropyl)-1,3-benzodioxole-5-carboxamide

C27H27ClN2O5S — CID 4212921

About N-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(3-methoxypropyl)-1,3-benzodioxole-5-carboxamide

N-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(3-methoxypropyl)-1,3-benzodioxole-5-carboxamide (PubChem CID 4212921) has the molecular formula C27H27ClN2O5S and a molecular weight of 527.04 g/mol. Its IUPAC name is N-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(3-methoxypropyl)-1,3-benzodioxole-5-carboxamide.

Molecular Properties

• Compound Name: N-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(3-methoxypropyl)-1,3-benzodioxole-5-carboxamide
• PubChem CID: 4212921
• Molecular Formula: C27H27ClN2O5S
• Molecular Weight: 527.04 g/mol
• Exact Mass: 526.13
• IUPAC Name: N-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(3-methoxypropyl)-1,3-benzodioxole-5-carboxamide
• SMILES: COCCCN(CC(=O)N1CCc2sccc2C1c1ccc(Cl)cc1)C(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C27H27ClN2O5S/c1-33-13-2-11-29(27(32)19-5-8-22-23(15-19)35-17-34-22)16-25(31)30-12-9-24-21(10-14-36-24)26(30)18-3-6-20(28)7-4-18/h3-8,10,14-15,26H,2,9,11-13,16-17H2,1H3
• InChIKey: RVGUYAALBACZQT-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 68.31 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.04
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(3-methoxypropyl)-1,3-benzodioxole-5-carboxamide?

The IUPAC name of N-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(3-methoxypropyl)-1,3-benzodioxole-5-carboxamide (CID 4212921) is N-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(3-methoxypropyl)-1,3-benzodioxole-5-carboxamide.

What is the SMILES notation for N-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(3-methoxypropyl)-1,3-benzodioxole-5-carboxamide?

The canonical SMILES for N-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(3-methoxypropyl)-1,3-benzodioxole-5-carboxamide is COCCCN(CC(=O)N1CCc2sccc2C1c1ccc(Cl)cc1)C(=O)c1ccc2c(c1)OCO2.

What is the InChIKey of N-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(3-methoxypropyl)-1,3-benzodioxole-5-carboxamide?

The InChIKey is RVGUYAALBACZQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN2O5S/c1-33-13-2-11-29(27(32)19-5-8-22-23(15-19)35-17-34-22)16-25(31)30-12-9-24-21(10-14-36-24)26(30)18-3-6-20(28)7-4-18/h3-8,10,14-15,26H,2,9,11-13,16-17H2,1H3.

What are the key properties of N-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(3-methoxypropyl)-1,3-benzodioxole-5-carboxamide?

N-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(3-methoxypropyl)-1,3-benzodioxole-5-carboxamide has a molecular weight of 527.04 g/mol, XLogP of 4.78, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(3-methoxypropyl)-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 4212921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).