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

C22H18ClNOS — CID 155140667

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

1-[(4S)-2-chloro-4-(2-phenylphenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one (PubChem CID 155140667) has the molecular formula C22H18ClNOS and a molecular weight of 379.91 g/mol. Its IUPAC name is 1-[(4S)-2-chloro-4-(2-phenylphenyl)-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-phenylphenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one
• PubChem CID: 155140667
• Molecular Formula: C22H18ClNOS
• Molecular Weight: 379.91 g/mol
• Exact Mass: 379.08
• IUPAC Name: 1-[(4S)-2-chloro-4-(2-phenylphenyl)-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](c2ccccc2-c2ccccc2)C1
• InChI: InChI=1S/C22H18ClNOS/c1-2-22(25)24-13-19(18-12-21(23)26-20(18)14-24)17-11-7-6-10-16(17)15-8-4-3-5-9-15/h2-12,19H,1,13-14H2/t19-/m0/s1
• InChIKey: XKOKMSRWYWLGRI-IBGZPJMESA-N
• XLogP: 5.73
• TPSA: 20.31 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	379.91
LogP ≤ 5	5.73
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-phenylphenyl)-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-phenylphenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one (CID 155140667) is 1-[(4S)-2-chloro-4-(2-phenylphenyl)-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-phenylphenyl)-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-phenylphenyl)-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](c2ccccc2-c2ccccc2)C1.

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

The InChIKey is XKOKMSRWYWLGRI-IBGZPJMESA-N. The full InChI is InChI=1S/C22H18ClNOS/c1-2-22(25)24-13-19(18-12-21(23)26-20(18)14-24)17-11-7-6-10-16(17)15-8-4-3-5-9-15/h2-12,19H,1,13-14H2/t19-/m0/s1.

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

1-[(4S)-2-chloro-4-(2-phenylphenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one has a molecular weight of 379.91 g/mol, XLogP of 5.73, 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-phenylphenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one is sourced from PubChem (CID 155140667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).