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

C22H16ClF3N2OS — CID 156810453

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

1-[(4S)-2-chloro-4-[2-[4-(trifluoromethyl)-3-pyridinyl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one (PubChem CID 156810453) has the molecular formula C22H16ClF3N2OS and a molecular weight of 448.90 g/mol. Its IUPAC name is 1-[(4S)-2-chloro-4-[2-[4-(trifluoromethyl)-3-pyridinyl]phenyl]-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-[4-(trifluoromethyl)-3-pyridinyl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one
• PubChem CID: 156810453
• Molecular Formula: C22H16ClF3N2OS
• Molecular Weight: 448.90 g/mol
• Exact Mass: 448.06
• IUPAC Name: 1-[(4S)-2-chloro-4-[2-[4-(trifluoromethyl)-3-pyridinyl]phenyl]-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-c2cnccc2C(F)(F)F)C1
• InChI: InChI=1S/C22H16ClF3N2OS/c1-2-21(29)28-11-17(15-9-20(23)30-19(15)12-28)14-6-4-3-5-13(14)16-10-27-8-7-18(16)22(24,25)26/h2-10,17H,1,11-12H2/t17-/m0/s1
• InChIKey: VVNWSGHMOODBGU-KRWDZBQOSA-N
• XLogP: 6.14
• TPSA: 33.20 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.90
LogP ≤ 5	6.14
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-[(4S)-2-chloro-4-[2-[4-(trifluoromethyl)-3-pyridinyl]phenyl]-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-[4-(trifluoromethyl)-3-pyridinyl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one (CID 156810453) is 1-[(4S)-2-chloro-4-[2-[4-(trifluoromethyl)-3-pyridinyl]phenyl]-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-[4-(trifluoromethyl)-3-pyridinyl]phenyl]-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-[4-(trifluoromethyl)-3-pyridinyl]phenyl]-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-c2cnccc2C(F)(F)F)C1.

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

The InChIKey is VVNWSGHMOODBGU-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H16ClF3N2OS/c1-2-21(29)28-11-17(15-9-20(23)30-19(15)12-28)14-6-4-3-5-13(14)16-10-27-8-7-18(16)22(24,25)26/h2-10,17H,1,11-12H2/t17-/m0/s1.

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

1-[(4S)-2-chloro-4-[2-[4-(trifluoromethyl)-3-pyridinyl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one has a molecular weight of 448.90 g/mol, XLogP of 6.14, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4S)-2-chloro-4-[2-[4-(trifluoromethyl)-3-pyridinyl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one is sourced from PubChem (CID 156810453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).