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

C24H24ClF3N4OS — CID 156810137

IUPAC(E)-1-[(4S)-2-chloro-4-[2-[1-methyl-3-(trifluoromethyl)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(C)nc2C(F)(F)F)C1
InChIInChI=1S/C24H24ClF3N4OS/c1-30(2)10-6-9-22(33)32-13-18(17-11-21(25)34-20(17)14-32)15-7-4-5-8-16(15)19-12-31(3)29-23(19)24(26,27)28/h4-9,11-12,18H,10,13-14H2,1-3H3/b9-6+/t18-/m0/s1
InChIKeyQFCRLRBOAVVXJT-YOCVDRLZSA-N
MW509.00 g/mol
LogP5.41
Rot. Bonds5

About (E)-1-[(4S)-2-chloro-4-[2-[1-methyl-3-(trifluoromethyl)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-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-4-(dimethylamino)but-2-en-1-one (PubChem CID 156810137) has the molecular formula C24H24ClF3N4OS and a molecular weight of 509.00 g/mol. Its IUPAC name is (E)-1-[(4S)-2-chloro-4-[2-[1-methyl-3-(trifluoromethyl)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-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-4-(dimethylamino)but-2-en-1-one
PubChem CID156810137
Molecular FormulaC24H24ClF3N4OS
Molecular Weight509.00 g/mol
Exact Mass508.13
IUPAC Name(E)-1-[(4S)-2-chloro-4-[2-[1-methyl-3-(trifluoromethyl)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(C)nc2C(F)(F)F)C1
InChIInChI=1S/C24H24ClF3N4OS/c1-30(2)10-6-9-22(33)32-13-18(17-11-21(25)34-20(17)14-32)15-7-4-5-8-16(15)19-12-31(3)29-23(19)24(26,27)28/h4-9,11-12,18H,10,13-14H2,1-3H3/b9-6+/t18-/m0/s1
InChIKeyQFCRLRBOAVVXJT-YOCVDRLZSA-N
XLogP5.41
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.00
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[1-methyl-3-(trifluoromethyl)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-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-4-(dimethylamino)but-2-en-1-one (CID 156810137) is (E)-1-[(4S)-2-chloro-4-[2-[1-methyl-3-(trifluoromethyl)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-[1-methyl-3-(trifluoromethyl)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-[1-methyl-3-(trifluoromethyl)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(C)nc2C(F)(F)F)C1.
What is the InChIKey of (E)-1-[(4S)-2-chloro-4-[2-[1-methyl-3-(trifluoromethyl)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 QFCRLRBOAVVXJT-YOCVDRLZSA-N. The full InChI is InChI=1S/C24H24ClF3N4OS/c1-30(2)10-6-9-22(33)32-13-18(17-11-21(25)34-20(17)14-32)15-7-4-5-8-16(15)19-12-31(3)29-23(19)24(26,27)28/h4-9,11-12,18H,10,13-14H2,1-3H3/b9-6+/t18-/m0/s1.
What are the key properties of (E)-1-[(4S)-2-chloro-4-[2-[1-methyl-3-(trifluoromethyl)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-[1-methyl-3-(trifluoromethyl)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 509.00 g/mol, XLogP of 5.41, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(4S)-2-chloro-4-[2-[1-methyl-3-(trifluoromethyl)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 156810137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).