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

C24H30ClN3O2S — CID 93008538

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

(2S)-1-[4-(2-chloroacetyl)-1,4-diazepan-1-yl]-2-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one (PubChem CID 93008538) has the molecular formula C24H30ClN3O2S and a molecular weight of 460.04 g/mol. Its IUPAC name is (2S)-1-[4-(2-chloroacetyl)-1,4-diazepan-1-yl]-2-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one.

Molecular Properties

• Compound Name: (2S)-1-[4-(2-chloroacetyl)-1,4-diazepan-1-yl]-2-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one
• PubChem CID: 93008538
• Molecular Formula: C24H30ClN3O2S
• Molecular Weight: 460.04 g/mol
• Exact Mass: 459.17
• IUPAC Name: (2S)-1-[4-(2-chloroacetyl)-1,4-diazepan-1-yl]-2-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one
• SMILES: Cc1ccccc1[C@H]1c2ccsc2CCN1[C@@H](C)C(=O)N1CCCN(C(=O)CCl)CC1
• InChI: InChI=1S/C24H30ClN3O2S/c1-17-6-3-4-7-19(17)23-20-9-15-31-21(20)8-12-28(23)18(2)24(30)27-11-5-10-26(13-14-27)22(29)16-25/h3-4,6-7,9,15,18,23H,5,8,10-14,16H2,1-2H3/t18-,23-/m0/s1
• InChIKey: RZCSGTDESIJUQO-MBSDFSHPSA-N
• XLogP: 3.69
• TPSA: 43.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.04
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2S)-1-[4-(2-chloroacetyl)-1,4-diazepan-1-yl]-2-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one (CID 93008538) is (2S)-1-[4-(2-chloroacetyl)-1,4-diazepan-1-yl]-2-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one.

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

The canonical SMILES for (2S)-1-[4-(2-chloroacetyl)-1,4-diazepan-1-yl]-2-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one is Cc1ccccc1[C@H]1c2ccsc2CCN1[C@@H](C)C(=O)N1CCCN(C(=O)CCl)CC1.

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

The InChIKey is RZCSGTDESIJUQO-MBSDFSHPSA-N. The full InChI is InChI=1S/C24H30ClN3O2S/c1-17-6-3-4-7-19(17)23-20-9-15-31-21(20)8-12-28(23)18(2)24(30)27-11-5-10-26(13-14-27)22(29)16-25/h3-4,6-7,9,15,18,23H,5,8,10-14,16H2,1-2H3/t18-,23-/m0/s1.

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

(2S)-1-[4-(2-chloroacetyl)-1,4-diazepan-1-yl]-2-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one has a molecular weight of 460.04 g/mol, XLogP of 3.69, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[4-(2-chloroacetyl)-1,4-diazepan-1-yl]-2-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one is sourced from PubChem (CID 93008538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).