N-[(2R)-butan-2-yl]-3-chloro-N-[2-[(4S)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide

C27H28Cl2N2O3S — CID 98373125

About N-[(2R)-butan-2-yl]-3-chloro-N-[2-[(4S)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide

N-[(2R)-butan-2-yl]-3-chloro-N-[2-[(4S)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide (PubChem CID 98373125) has the molecular formula C27H28Cl2N2O3S and a molecular weight of 531.51 g/mol. Its IUPAC name is N-[(2R)-butan-2-yl]-3-chloro-N-[2-[(4S)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide.

Molecular Properties

• Compound Name: N-[(2R)-butan-2-yl]-3-chloro-N-[2-[(4S)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide
• PubChem CID: 98373125
• Molecular Formula: C27H28Cl2N2O3S
• Molecular Weight: 531.51 g/mol
• Exact Mass: 530.12
• IUPAC Name: N-[(2R)-butan-2-yl]-3-chloro-N-[2-[(4S)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide
• SMILES: CC[C@@H](C)N(CC(=O)N1CCc2sccc2[C@H]1COc1ccc(Cl)cc1)C(=O)c1cccc(Cl)c1
• InChI: InChI=1S/C27H28Cl2N2O3S/c1-3-18(2)31(27(33)19-5-4-6-21(29)15-19)16-26(32)30-13-11-25-23(12-14-35-25)24(30)17-34-22-9-7-20(28)8-10-22/h4-10,12,14-15,18,24H,3,11,13,16-17H2,1-2H3/t18-,24-/m1/s1
• InChIKey: GLKZSXMQIMVRRH-HOYKHHGWSA-N
• XLogP: 6.50
• TPSA: 49.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.51
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-butan-2-yl]-3-chloro-N-[2-[(4S)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide?

The IUPAC name of N-[(2R)-butan-2-yl]-3-chloro-N-[2-[(4S)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide (CID 98373125) is N-[(2R)-butan-2-yl]-3-chloro-N-[2-[(4S)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide.

What is the SMILES notation for N-[(2R)-butan-2-yl]-3-chloro-N-[2-[(4S)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide?

The canonical SMILES for N-[(2R)-butan-2-yl]-3-chloro-N-[2-[(4S)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide is CC[C@@H](C)N(CC(=O)N1CCc2sccc2[C@H]1COc1ccc(Cl)cc1)C(=O)c1cccc(Cl)c1.

What is the InChIKey of N-[(2R)-butan-2-yl]-3-chloro-N-[2-[(4S)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide?

The InChIKey is GLKZSXMQIMVRRH-HOYKHHGWSA-N. The full InChI is InChI=1S/C27H28Cl2N2O3S/c1-3-18(2)31(27(33)19-5-4-6-21(29)15-19)16-26(32)30-13-11-25-23(12-14-35-25)24(30)17-34-22-9-7-20(28)8-10-22/h4-10,12,14-15,18,24H,3,11,13,16-17H2,1-2H3/t18-,24-/m1/s1.

What are the key properties of N-[(2R)-butan-2-yl]-3-chloro-N-[2-[(4S)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide?

N-[(2R)-butan-2-yl]-3-chloro-N-[2-[(4S)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide has a molecular weight of 531.51 g/mol, XLogP of 6.50, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-butan-2-yl]-3-chloro-N-[2-[(4S)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide is sourced from PubChem (CID 98373125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).