(2S)-N-(2,3-dichlorophenyl)-4-[2-[(4S)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]-2-methylpiperazine-1-carboxamide

C27H27Cl2FN4O2S — CID 98437529

About (2S)-N-(2,3-dichlorophenyl)-4-[2-[(4S)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]-2-methylpiperazine-1-carboxamide

(2S)-N-(2,3-dichlorophenyl)-4-[2-[(4S)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]-2-methylpiperazine-1-carboxamide (PubChem CID 98437529) has the molecular formula C27H27Cl2FN4O2S and a molecular weight of 561.51 g/mol. Its IUPAC name is (2S)-N-(2,3-dichlorophenyl)-4-[2-[(4S)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]-2-methylpiperazine-1-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-(2,3-dichlorophenyl)-4-[2-[(4S)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]-2-methylpiperazine-1-carboxamide
• PubChem CID: 98437529
• Molecular Formula: C27H27Cl2FN4O2S
• Molecular Weight: 561.51 g/mol
• Exact Mass: 560.12
• IUPAC Name: (2S)-N-(2,3-dichlorophenyl)-4-[2-[(4S)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]-2-methylpiperazine-1-carboxamide
• SMILES: C[C@H]1CN(C(=O)CN2CCc3sccc3[C@@H]2c2cccc(F)c2)CCN1C(=O)Nc1cccc(Cl)c1Cl
• InChI: InChI=1S/C27H27Cl2FN4O2S/c1-17-15-32(11-12-34(17)27(36)31-22-7-3-6-21(28)25(22)29)24(35)16-33-10-8-23-20(9-13-37-23)26(33)18-4-2-5-19(30)14-18/h2-7,9,13-14,17,26H,8,10-12,15-16H2,1H3,(H,31,36)/t17-,26-/m0/s1
• InChIKey: VOOQBEDDSWIAPS-QLXKLKPCSA-N
• XLogP: 5.91
• TPSA: 55.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.51
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2,3-dichlorophenyl)-4-[2-[(4S)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]-2-methylpiperazine-1-carboxamide?

The IUPAC name of (2S)-N-(2,3-dichlorophenyl)-4-[2-[(4S)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]-2-methylpiperazine-1-carboxamide (CID 98437529) is (2S)-N-(2,3-dichlorophenyl)-4-[2-[(4S)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]-2-methylpiperazine-1-carboxamide.

What is the SMILES notation for (2S)-N-(2,3-dichlorophenyl)-4-[2-[(4S)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]-2-methylpiperazine-1-carboxamide?

The canonical SMILES for (2S)-N-(2,3-dichlorophenyl)-4-[2-[(4S)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]-2-methylpiperazine-1-carboxamide is C[C@H]1CN(C(=O)CN2CCc3sccc3[C@@H]2c2cccc(F)c2)CCN1C(=O)Nc1cccc(Cl)c1Cl.

What is the InChIKey of (2S)-N-(2,3-dichlorophenyl)-4-[2-[(4S)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]-2-methylpiperazine-1-carboxamide?

The InChIKey is VOOQBEDDSWIAPS-QLXKLKPCSA-N. The full InChI is InChI=1S/C27H27Cl2FN4O2S/c1-17-15-32(11-12-34(17)27(36)31-22-7-3-6-21(28)25(22)29)24(35)16-33-10-8-23-20(9-13-37-23)26(33)18-4-2-5-19(30)14-18/h2-7,9,13-14,17,26H,8,10-12,15-16H2,1H3,(H,31,36)/t17-,26-/m0/s1.

What are the key properties of (2S)-N-(2,3-dichlorophenyl)-4-[2-[(4S)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]-2-methylpiperazine-1-carboxamide?

(2S)-N-(2,3-dichlorophenyl)-4-[2-[(4S)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]-2-methylpiperazine-1-carboxamide has a molecular weight of 561.51 g/mol, XLogP of 5.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-(2,3-dichlorophenyl)-4-[2-[(4S)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]-2-methylpiperazine-1-carboxamide is sourced from PubChem (CID 98437529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).