1-[(4R)-4-(3-bromothiophen-2-yl)-2-chloro-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one

C14H11BrClNOS2 — CID 156810283

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

1-[(4R)-4-(3-bromothiophen-2-yl)-2-chloro-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one (PubChem CID 156810283) has the molecular formula C14H11BrClNOS2 and a molecular weight of 388.74 g/mol. Its IUPAC name is 1-[(4R)-4-(3-bromothiophen-2-yl)-2-chloro-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(4R)-4-(3-bromothiophen-2-yl)-2-chloro-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one
• PubChem CID: 156810283
• Molecular Formula: C14H11BrClNOS2
• Molecular Weight: 388.74 g/mol
• Exact Mass: 386.92
• IUPAC Name: 1-[(4R)-4-(3-bromothiophen-2-yl)-2-chloro-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1Cc2sc(Cl)cc2[C@@H](c2sccc2Br)C1
• InChI: InChI=1S/C14H11BrClNOS2/c1-2-13(18)17-6-9(14-10(15)3-4-19-14)8-5-12(16)20-11(8)7-17/h2-5,9H,1,6-7H2/t9-/m0/s1
• InChIKey: ACPOJXDURBBTPJ-VIFPVBQESA-N
• XLogP: 4.89
• TPSA: 20.31 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	388.74
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[(4R)-4-(3-bromothiophen-2-yl)-2-chloro-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one (CID 156810283) is 1-[(4R)-4-(3-bromothiophen-2-yl)-2-chloro-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one.

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

The canonical SMILES for 1-[(4R)-4-(3-bromothiophen-2-yl)-2-chloro-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one is C=CC(=O)N1Cc2sc(Cl)cc2[C@@H](c2sccc2Br)C1.

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

The InChIKey is ACPOJXDURBBTPJ-VIFPVBQESA-N. The full InChI is InChI=1S/C14H11BrClNOS2/c1-2-13(18)17-6-9(14-10(15)3-4-19-14)8-5-12(16)20-11(8)7-17/h2-5,9H,1,6-7H2/t9-/m0/s1.

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

1-[(4R)-4-(3-bromothiophen-2-yl)-2-chloro-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one has a molecular weight of 388.74 g/mol, XLogP of 4.89, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4R)-4-(3-bromothiophen-2-yl)-2-chloro-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one is sourced from PubChem (CID 156810283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).