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

C27H26Cl2N2O3S — CID 98423120

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

3-chloro-N-[2-[(4S)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(cyclopropylmethyl)benzamide (PubChem CID 98423120) has the molecular formula C27H26Cl2N2O3S and a molecular weight of 529.49 g/mol. Its IUPAC name is 3-chloro-N-[2-[(4S)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(cyclopropylmethyl)benzamide.

Molecular Properties

• Compound Name: 3-chloro-N-[2-[(4S)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(cyclopropylmethyl)benzamide
• PubChem CID: 98423120
• Molecular Formula: C27H26Cl2N2O3S
• Molecular Weight: 529.49 g/mol
• Exact Mass: 528.10
• IUPAC Name: 3-chloro-N-[2-[(4S)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(cyclopropylmethyl)benzamide
• SMILES: O=C(c1cccc(Cl)c1)N(CC(=O)N1CCc2sccc2[C@H]1COc1ccc(Cl)cc1)CC1CC1
• InChI: InChI=1S/C27H26Cl2N2O3S/c28-20-6-8-22(9-7-20)34-17-24-23-11-13-35-25(23)10-12-31(24)26(32)16-30(15-18-4-5-18)27(33)19-2-1-3-21(29)14-19/h1-3,6-9,11,13-14,18,24H,4-5,10,12,15-17H2/t24-/m1/s1
• InChIKey: IOBCXQXQPJHMNH-XMMPIXPASA-N
• XLogP: 6.11
• 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	529.49
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 3-chloro-N-[2-[(4S)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(cyclopropylmethyl)benzamide (CID 98423120) is 3-chloro-N-[2-[(4S)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(cyclopropylmethyl)benzamide.

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

The canonical SMILES for 3-chloro-N-[2-[(4S)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(cyclopropylmethyl)benzamide is O=C(c1cccc(Cl)c1)N(CC(=O)N1CCc2sccc2[C@H]1COc1ccc(Cl)cc1)CC1CC1.

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

The InChIKey is IOBCXQXQPJHMNH-XMMPIXPASA-N. The full InChI is InChI=1S/C27H26Cl2N2O3S/c28-20-6-8-22(9-7-20)34-17-24-23-11-13-35-25(23)10-12-31(24)26(32)16-30(15-18-4-5-18)27(33)19-2-1-3-21(29)14-19/h1-3,6-9,11,13-14,18,24H,4-5,10,12,15-17H2/t24-/m1/s1.

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

3-chloro-N-[2-[(4S)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(cyclopropylmethyl)benzamide has a molecular weight of 529.49 g/mol, XLogP of 6.11, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N-[2-[(4S)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(cyclopropylmethyl)benzamide is sourced from PubChem (CID 98423120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).