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

C25H33ClN2O2S — CID 42776225

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

N-[2-[4-(4-tert-butylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-chloro-N-propan-2-ylpropanamide (PubChem CID 42776225) has the molecular formula C25H33ClN2O2S and a molecular weight of 461.07 g/mol. Its IUPAC name is N-[2-[4-(4-tert-butylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-chloro-N-propan-2-ylpropanamide.

Molecular Properties

• Compound Name: N-[2-[4-(4-tert-butylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-chloro-N-propan-2-ylpropanamide
• PubChem CID: 42776225
• Molecular Formula: C25H33ClN2O2S
• Molecular Weight: 461.07 g/mol
• Exact Mass: 460.20
• IUPAC Name: N-[2-[4-(4-tert-butylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-chloro-N-propan-2-ylpropanamide
• SMILES: CC(C)N(CC(=O)N1CCc2sccc2C1c1ccc(C(C)(C)C)cc1)C(=O)CCCl
• InChI: InChI=1S/C25H33ClN2O2S/c1-17(2)28(22(29)10-13-26)16-23(30)27-14-11-21-20(12-15-31-21)24(27)18-6-8-19(9-7-18)25(3,4)5/h6-9,12,15,17,24H,10-11,13-14,16H2,1-5H3
• InChIKey: ADAAHQMWAXJMKH-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 40.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.07
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[2-[4-(4-tert-butylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-chloro-N-propan-2-ylpropanamide (CID 42776225) is N-[2-[4-(4-tert-butylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-chloro-N-propan-2-ylpropanamide.

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

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

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

The InChIKey is ADAAHQMWAXJMKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33ClN2O2S/c1-17(2)28(22(29)10-13-26)16-23(30)27-14-11-21-20(12-15-31-21)24(27)18-6-8-19(9-7-18)25(3,4)5/h6-9,12,15,17,24H,10-11,13-14,16H2,1-5H3.

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

N-[2-[4-(4-tert-butylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-chloro-N-propan-2-ylpropanamide has a molecular weight of 461.07 g/mol, XLogP of 5.39, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-(4-tert-butylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-chloro-N-propan-2-ylpropanamide is sourced from PubChem (CID 42776225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).