N-[2-[(4R)-4-(2,4-dichlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-[(4-fluorophenyl)methyl]octanamide

About N-[2-[(4R)-4-(2,4-dichlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-[(4-fluorophenyl)methyl]octanamide

N-[2-[(4R)-4-(2,4-dichlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-[(4-fluorophenyl)methyl]octanamide (PubChem CID 98395757) has the molecular formula C30H33Cl2FN2O2S and a molecular weight of 575.58 g/mol. Its IUPAC name is N-[2-[(4R)-4-(2,4-dichlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-[(4-fluorophenyl)methyl]octanamide.

Molecular Properties

Compound Name	N-[2-[(4R)-4-(2,4-dichlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-[(4-fluorophenyl)methyl]octanamide
PubChem CID	98395757
Molecular Formula	C30H33Cl2FN2O2S
Molecular Weight	575.58 g/mol
Exact Mass	574.16
IUPAC Name	N-[2-[(4R)-4-(2,4-dichlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-[(4-fluorophenyl)methyl]octanamide
SMILES	CCCCCCCC(=O)N(CC(=O)N1CCc2sccc2[C@@H]1c1ccc(Cl)cc1Cl)Cc1ccc(F)cc1
InChI	InChI=1S/C30H33Cl2FN2O2S/c1-2-3-4-5-6-7-28(36)34(19-21-8-11-23(33)12-9-21)20-29(37)35-16-14-27-25(15-17-38-27)30(35)24-13-10-22(31)18-26(24)32/h8-13,15,17-18,30H,2-7,14,16,19-20H2,1H3/t30-/m0/s1
InChIKey	BNGHAXRBJUODOF-PMERELPUSA-N
XLogP	8.06
TPSA	40.62 Å²
H-Bond Donors
H-Bond Acceptors	3
Rotatable Bonds	11
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.58
LogP ≤ 5	8.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

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

The IUPAC name of N-[2-[(4R)-4-(2,4-dichlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-[(4-fluorophenyl)methyl]octanamide (CID 98395757) is N-[2-[(4R)-4-(2,4-dichlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-[(4-fluorophenyl)methyl]octanamide.

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

The canonical SMILES for N-[2-[(4R)-4-(2,4-dichlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-[(4-fluorophenyl)methyl]octanamide is CCCCCCCC(=O)N(CC(=O)N1CCc2sccc2[C@@H]1c1ccc(Cl)cc1Cl)Cc1ccc(F)cc1.

What is the InChIKey of N-[2-[(4R)-4-(2,4-dichlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-[(4-fluorophenyl)methyl]octanamide?

The InChIKey is BNGHAXRBJUODOF-PMERELPUSA-N. The full InChI is InChI=1S/C30H33Cl2FN2O2S/c1-2-3-4-5-6-7-28(36)34(19-21-8-11-23(33)12-9-21)20-29(37)35-16-14-27-25(15-17-38-27)30(35)24-13-10-22(31)18-26(24)32/h8-13,15,17-18,30H,2-7,14,16,19-20H2,1H3/t30-/m0/s1.

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

N-[2-[(4R)-4-(2,4-dichlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-[(4-fluorophenyl)methyl]octanamide has a molecular weight of 575.58 g/mol, XLogP of 8.06, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(4R)-4-(2,4-dichlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-[(4-fluorophenyl)methyl]octanamide is sourced from PubChem (CID 98395757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).