1-[(3S)-4-(2-chlorobenzoyl)-3-methylpiperazin-1-yl]-3-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one

C29H32ClN3O2S — CID 98637966

About 1-[(3S)-4-(2-chlorobenzoyl)-3-methylpiperazin-1-yl]-3-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one

1-[(3S)-4-(2-chlorobenzoyl)-3-methylpiperazin-1-yl]-3-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one (PubChem CID 98637966) has the molecular formula C29H32ClN3O2S and a molecular weight of 522.11 g/mol. Its IUPAC name is 1-[(3S)-4-(2-chlorobenzoyl)-3-methylpiperazin-1-yl]-3-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one.

Molecular Properties

• Compound Name: 1-[(3S)-4-(2-chlorobenzoyl)-3-methylpiperazin-1-yl]-3-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one
• PubChem CID: 98637966
• Molecular Formula: C29H32ClN3O2S
• Molecular Weight: 522.11 g/mol
• Exact Mass: 521.19
• IUPAC Name: 1-[(3S)-4-(2-chlorobenzoyl)-3-methylpiperazin-1-yl]-3-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one
• SMILES: Cc1ccccc1[C@H]1c2ccsc2CCN1CCC(=O)N1CCN(C(=O)c2ccccc2Cl)[C@@H](C)C1
• InChI: InChI=1S/C29H32ClN3O2S/c1-20-7-3-4-8-22(20)28-24-13-18-36-26(24)11-14-31(28)15-12-27(34)32-16-17-33(21(2)19-32)29(35)23-9-5-6-10-25(23)30/h3-10,13,18,21,28H,11-12,14-17,19H2,1-2H3/t21-,28-/m0/s1
• InChIKey: ZRLFWKYXLLYDCH-KMRXNPHXSA-N
• XLogP: 5.42
• TPSA: 43.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.11
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-4-(2-chlorobenzoyl)-3-methylpiperazin-1-yl]-3-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one?

The IUPAC name of 1-[(3S)-4-(2-chlorobenzoyl)-3-methylpiperazin-1-yl]-3-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one (CID 98637966) is 1-[(3S)-4-(2-chlorobenzoyl)-3-methylpiperazin-1-yl]-3-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one.

What is the SMILES notation for 1-[(3S)-4-(2-chlorobenzoyl)-3-methylpiperazin-1-yl]-3-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one?

The canonical SMILES for 1-[(3S)-4-(2-chlorobenzoyl)-3-methylpiperazin-1-yl]-3-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one is Cc1ccccc1[C@H]1c2ccsc2CCN1CCC(=O)N1CCN(C(=O)c2ccccc2Cl)[C@@H](C)C1.

What is the InChIKey of 1-[(3S)-4-(2-chlorobenzoyl)-3-methylpiperazin-1-yl]-3-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one?

The InChIKey is ZRLFWKYXLLYDCH-KMRXNPHXSA-N. The full InChI is InChI=1S/C29H32ClN3O2S/c1-20-7-3-4-8-22(20)28-24-13-18-36-26(24)11-14-31(28)15-12-27(34)32-16-17-33(21(2)19-32)29(35)23-9-5-6-10-25(23)30/h3-10,13,18,21,28H,11-12,14-17,19H2,1-2H3/t21-,28-/m0/s1.

What are the key properties of 1-[(3S)-4-(2-chlorobenzoyl)-3-methylpiperazin-1-yl]-3-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one?

1-[(3S)-4-(2-chlorobenzoyl)-3-methylpiperazin-1-yl]-3-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one has a molecular weight of 522.11 g/mol, XLogP of 5.42, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S)-4-(2-chlorobenzoyl)-3-methylpiperazin-1-yl]-3-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one is sourced from PubChem (CID 98637966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).