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

C22H16ClF3N4OS — CID 166675780

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

2-[4-[2-[(4S)-2-chloro-6-prop-2-enoyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-4-yl]phenyl]-3-(trifluoromethyl)pyrazol-1-yl]acetonitrile (PubChem CID 166675780) has the molecular formula C22H16ClF3N4OS and a molecular weight of 476.91 g/mol. Its IUPAC name is 2-[4-[2-[(4S)-2-chloro-6-prop-2-enoyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-4-yl]phenyl]-3-(trifluoromethyl)pyrazol-1-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[4-[2-[(4S)-2-chloro-6-prop-2-enoyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-4-yl]phenyl]-3-(trifluoromethyl)pyrazol-1-yl]acetonitrile
• PubChem CID: 166675780
• Molecular Formula: C22H16ClF3N4OS
• Molecular Weight: 476.91 g/mol
• Exact Mass: 476.07
• IUPAC Name: 2-[4-[2-[(4S)-2-chloro-6-prop-2-enoyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-4-yl]phenyl]-3-(trifluoromethyl)pyrazol-1-yl]acetonitrile
• SMILES: C=CC(=O)N1Cc2sc(Cl)cc2[C@H](c2ccccc2-c2cn(CC#N)nc2C(F)(F)F)C1
• InChI: InChI=1S/C22H16ClF3N4OS/c1-2-20(31)29-10-16(15-9-19(23)32-18(15)12-29)13-5-3-4-6-14(13)17-11-30(8-7-27)28-21(17)22(24,25)26/h2-6,9,11,16H,1,8,10,12H2/t16-/m0/s1
• InChIKey: QDDMKPRSZPBSKM-INIZCTEOSA-N
• XLogP: 5.47
• TPSA: 61.92 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.91
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[(4S)-2-chloro-6-prop-2-enoyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-4-yl]phenyl]-3-(trifluoromethyl)pyrazol-1-yl]acetonitrile?

The IUPAC name of 2-[4-[2-[(4S)-2-chloro-6-prop-2-enoyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-4-yl]phenyl]-3-(trifluoromethyl)pyrazol-1-yl]acetonitrile (CID 166675780) is 2-[4-[2-[(4S)-2-chloro-6-prop-2-enoyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-4-yl]phenyl]-3-(trifluoromethyl)pyrazol-1-yl]acetonitrile.

What is the SMILES notation for 2-[4-[2-[(4S)-2-chloro-6-prop-2-enoyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-4-yl]phenyl]-3-(trifluoromethyl)pyrazol-1-yl]acetonitrile?

The canonical SMILES for 2-[4-[2-[(4S)-2-chloro-6-prop-2-enoyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-4-yl]phenyl]-3-(trifluoromethyl)pyrazol-1-yl]acetonitrile is C=CC(=O)N1Cc2sc(Cl)cc2[C@H](c2ccccc2-c2cn(CC#N)nc2C(F)(F)F)C1.

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

The InChIKey is QDDMKPRSZPBSKM-INIZCTEOSA-N. The full InChI is InChI=1S/C22H16ClF3N4OS/c1-2-20(31)29-10-16(15-9-19(23)32-18(15)12-29)13-5-3-4-6-14(13)17-11-30(8-7-27)28-21(17)22(24,25)26/h2-6,9,11,16H,1,8,10,12H2/t16-/m0/s1.

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

2-[4-[2-[(4S)-2-chloro-6-prop-2-enoyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-4-yl]phenyl]-3-(trifluoromethyl)pyrazol-1-yl]acetonitrile has a molecular weight of 476.91 g/mol, XLogP of 5.47, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[(4S)-2-chloro-6-prop-2-enoyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-4-yl]phenyl]-3-(trifluoromethyl)pyrazol-1-yl]acetonitrile is sourced from PubChem (CID 166675780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).