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

C23H22ClF3N4OS — CID 156810500

IUPAC(E)-1-[(4S)-2-chloro-4-[2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-4-(dimethylamino)but-2-en-1-one
SMILESCN(C)C/C=C/C(=O)N1Cc2sc(Cl)cc2[C@H](c2ccccc2-c2cn[nH]c2C(F)(F)F)C1
InChIInChI=1S/C23H22ClF3N4OS/c1-30(2)9-5-8-21(32)31-12-18(16-10-20(24)33-19(16)13-31)15-7-4-3-6-14(15)17-11-28-29-22(17)23(25,26)27/h3-8,10-11,18H,9,12-13H2,1-2H3,(H,28,29)/b8-5+/t18-/m0/s1
InChIKeyMBBFXDJQFDVADP-MOTZXUDYSA-N
MW494.97 g/mol
LogP5.40
Rot. Bonds5

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

(E)-1-[(4S)-2-chloro-4-[2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-4-(dimethylamino)but-2-en-1-one (PubChem CID 156810500) has the molecular formula C23H22ClF3N4OS and a molecular weight of 494.97 g/mol. Its IUPAC name is (E)-1-[(4S)-2-chloro-4-[2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-4-(dimethylamino)but-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[(4S)-2-chloro-4-[2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-4-(dimethylamino)but-2-en-1-one
PubChem CID156810500
Molecular FormulaC23H22ClF3N4OS
Molecular Weight494.97 g/mol
Exact Mass494.12
IUPAC Name(E)-1-[(4S)-2-chloro-4-[2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-4-(dimethylamino)but-2-en-1-one
SMILESCN(C)C/C=C/C(=O)N1Cc2sc(Cl)cc2[C@H](c2ccccc2-c2cn[nH]c2C(F)(F)F)C1
InChIInChI=1S/C23H22ClF3N4OS/c1-30(2)9-5-8-21(32)31-12-18(16-10-20(24)33-19(16)13-31)15-7-4-3-6-14(15)17-11-28-29-22(17)23(25,26)27/h3-8,10-11,18H,9,12-13H2,1-2H3,(H,28,29)/b8-5+/t18-/m0/s1
InChIKeyMBBFXDJQFDVADP-MOTZXUDYSA-N
XLogP5.40
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.97
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[(4S)-2-chloro-4-[2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-4-(dimethylamino)but-2-en-1-one?
The IUPAC name of (E)-1-[(4S)-2-chloro-4-[2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-4-(dimethylamino)but-2-en-1-one (CID 156810500) is (E)-1-[(4S)-2-chloro-4-[2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-4-(dimethylamino)but-2-en-1-one.
What is the SMILES notation for (E)-1-[(4S)-2-chloro-4-[2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-4-(dimethylamino)but-2-en-1-one?
The canonical SMILES for (E)-1-[(4S)-2-chloro-4-[2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-4-(dimethylamino)but-2-en-1-one is CN(C)C/C=C/C(=O)N1Cc2sc(Cl)cc2[C@H](c2ccccc2-c2cn[nH]c2C(F)(F)F)C1.
What is the InChIKey of (E)-1-[(4S)-2-chloro-4-[2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-4-(dimethylamino)but-2-en-1-one?
The InChIKey is MBBFXDJQFDVADP-MOTZXUDYSA-N. The full InChI is InChI=1S/C23H22ClF3N4OS/c1-30(2)9-5-8-21(32)31-12-18(16-10-20(24)33-19(16)13-31)15-7-4-3-6-14(15)17-11-28-29-22(17)23(25,26)27/h3-8,10-11,18H,9,12-13H2,1-2H3,(H,28,29)/b8-5+/t18-/m0/s1.
What are the key properties of (E)-1-[(4S)-2-chloro-4-[2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-4-(dimethylamino)but-2-en-1-one?
(E)-1-[(4S)-2-chloro-4-[2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-4-(dimethylamino)but-2-en-1-one has a molecular weight of 494.97 g/mol, XLogP of 5.40, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(4S)-2-chloro-4-[2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-4-(dimethylamino)but-2-en-1-one is sourced from PubChem (CID 156810500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).