(E)-4-bromo-1-[(4R)-2-chloro-4-(2-methylphenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]but-2-en-1-one

C18H17BrClNOS — CID 155140660

About (E)-4-bromo-1-[(4R)-2-chloro-4-(2-methylphenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]but-2-en-1-one

(E)-4-bromo-1-[(4R)-2-chloro-4-(2-methylphenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]but-2-en-1-one (PubChem CID 155140660) has the molecular formula C18H17BrClNOS and a molecular weight of 410.76 g/mol. Its IUPAC name is (E)-4-bromo-1-[(4R)-2-chloro-4-(2-methylphenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]but-2-en-1-one.

Molecular Properties

• Compound Name: (E)-4-bromo-1-[(4R)-2-chloro-4-(2-methylphenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]but-2-en-1-one
• PubChem CID: 155140660
• Molecular Formula: C18H17BrClNOS
• Molecular Weight: 410.76 g/mol
• Exact Mass: 408.99
• IUPAC Name: (E)-4-bromo-1-[(4R)-2-chloro-4-(2-methylphenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]but-2-en-1-one
• SMILES: Cc1ccccc1[C@H]1CN(C(=O)/C=C/CBr)Cc2sc(Cl)cc21
• InChI: InChI=1S/C18H17BrClNOS/c1-12-5-2-3-6-13(12)15-10-21(18(22)7-4-8-19)11-16-14(15)9-17(20)23-16/h2-7,9,15H,8,10-11H2,1H3/b7-4+/t15-/m1/s1
• InChIKey: DEBMFPJJSFIBFN-NFBGWVBBSA-N
• XLogP: 5.14
• TPSA: 20.31 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	410.76
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-4-bromo-1-[(4R)-2-chloro-4-(2-methylphenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]but-2-en-1-one?

The IUPAC name of (E)-4-bromo-1-[(4R)-2-chloro-4-(2-methylphenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]but-2-en-1-one (CID 155140660) is (E)-4-bromo-1-[(4R)-2-chloro-4-(2-methylphenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]but-2-en-1-one.

What is the SMILES notation for (E)-4-bromo-1-[(4R)-2-chloro-4-(2-methylphenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]but-2-en-1-one?

The canonical SMILES for (E)-4-bromo-1-[(4R)-2-chloro-4-(2-methylphenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]but-2-en-1-one is Cc1ccccc1[C@H]1CN(C(=O)/C=C/CBr)Cc2sc(Cl)cc21.

What is the InChIKey of (E)-4-bromo-1-[(4R)-2-chloro-4-(2-methylphenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]but-2-en-1-one?

The InChIKey is DEBMFPJJSFIBFN-NFBGWVBBSA-N. The full InChI is InChI=1S/C18H17BrClNOS/c1-12-5-2-3-6-13(12)15-10-21(18(22)7-4-8-19)11-16-14(15)9-17(20)23-16/h2-7,9,15H,8,10-11H2,1H3/b7-4+/t15-/m1/s1.

What are the key properties of (E)-4-bromo-1-[(4R)-2-chloro-4-(2-methylphenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]but-2-en-1-one?

(E)-4-bromo-1-[(4R)-2-chloro-4-(2-methylphenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]but-2-en-1-one has a molecular weight of 410.76 g/mol, XLogP of 5.14, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-4-bromo-1-[(4R)-2-chloro-4-(2-methylphenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]but-2-en-1-one is sourced from PubChem (CID 155140660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).