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

C18H18ClNOS — CID 155140849

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

1-[(4S)-2-chloro-4-(2-ethylphenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one (PubChem CID 155140849) has the molecular formula C18H18ClNOS and a molecular weight of 331.87 g/mol. Its IUPAC name is 1-[(4S)-2-chloro-4-(2-ethylphenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(4S)-2-chloro-4-(2-ethylphenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one
• PubChem CID: 155140849
• Molecular Formula: C18H18ClNOS
• Molecular Weight: 331.87 g/mol
• Exact Mass: 331.08
• IUPAC Name: 1-[(4S)-2-chloro-4-(2-ethylphenyl)-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](c2ccccc2CC)C1
• InChI: InChI=1S/C18H18ClNOS/c1-3-12-7-5-6-8-13(12)15-10-20(18(21)4-2)11-16-14(15)9-17(19)22-16/h4-9,15H,2-3,10-11H2,1H3/t15-/m0/s1
• InChIKey: CIYRLJOOXSXEEX-HNNXBMFYSA-N
• XLogP: 4.62
• TPSA: 20.31 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	331.87
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[(4S)-2-chloro-4-(2-ethylphenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one (CID 155140849) is 1-[(4S)-2-chloro-4-(2-ethylphenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one.

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

The canonical SMILES for 1-[(4S)-2-chloro-4-(2-ethylphenyl)-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](c2ccccc2CC)C1.

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

The InChIKey is CIYRLJOOXSXEEX-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H18ClNOS/c1-3-12-7-5-6-8-13(12)15-10-20(18(21)4-2)11-16-14(15)9-17(19)22-16/h4-9,15H,2-3,10-11H2,1H3/t15-/m0/s1.

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

1-[(4S)-2-chloro-4-(2-ethylphenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one has a molecular weight of 331.87 g/mol, XLogP of 4.62, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4S)-2-chloro-4-(2-ethylphenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one is sourced from PubChem (CID 155140849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).