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

C25H25ClF3N5O2S — CID 156810398

IUPAC2-[4-[2-[(4S)-2-chloro-6-[(E)-4-(dimethylamino)but-2-enoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-4-yl]phenyl]-3-(trifluoromethyl)pyrazol-1-yl]acetamide
SMILESCN(C)C/C=C/C(=O)N1Cc2sc(Cl)cc2[C@H](c2ccccc2-c2cn(CC(N)=O)nc2C(F)(F)F)C1
InChIInChI=1S/C25H25ClF3N5O2S/c1-32(2)9-5-8-23(36)33-11-18(17-10-21(26)37-20(17)13-33)15-6-3-4-7-16(15)19-12-34(14-22(30)35)31-24(19)25(27,28)29/h3-8,10,12,18H,9,11,13-14H2,1-2H3,(H2,30,35)/b8-5+/t18-/m0/s1
InChIKeyREYOKQMLGWNRRI-MOTZXUDYSA-N
MW552.02 g/mol
LogP4.36
Rot. Bonds7

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

2-[4-[2-[(4S)-2-chloro-6-[(E)-4-(dimethylamino)but-2-enoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-4-yl]phenyl]-3-(trifluoromethyl)pyrazol-1-yl]acetamide (PubChem CID 156810398) has the molecular formula C25H25ClF3N5O2S and a molecular weight of 552.02 g/mol. Its IUPAC name is 2-[4-[2-[(4S)-2-chloro-6-[(E)-4-(dimethylamino)but-2-enoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-4-yl]phenyl]-3-(trifluoromethyl)pyrazol-1-yl]acetamide.

Molecular Properties

Compound Name2-[4-[2-[(4S)-2-chloro-6-[(E)-4-(dimethylamino)but-2-enoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-4-yl]phenyl]-3-(trifluoromethyl)pyrazol-1-yl]acetamide
PubChem CID156810398
Molecular FormulaC25H25ClF3N5O2S
Molecular Weight552.02 g/mol
Exact Mass551.14
IUPAC Name2-[4-[2-[(4S)-2-chloro-6-[(E)-4-(dimethylamino)but-2-enoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-4-yl]phenyl]-3-(trifluoromethyl)pyrazol-1-yl]acetamide
SMILESCN(C)C/C=C/C(=O)N1Cc2sc(Cl)cc2[C@H](c2ccccc2-c2cn(CC(N)=O)nc2C(F)(F)F)C1
InChIInChI=1S/C25H25ClF3N5O2S/c1-32(2)9-5-8-23(36)33-11-18(17-10-21(26)37-20(17)13-33)15-6-3-4-7-16(15)19-12-34(14-22(30)35)31-24(19)25(27,28)29/h3-8,10,12,18H,9,11,13-14H2,1-2H3,(H2,30,35)/b8-5+/t18-/m0/s1
InChIKeyREYOKQMLGWNRRI-MOTZXUDYSA-N
XLogP4.36
TPSA84.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.02
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 2-[4-[2-[(4S)-2-chloro-6-[(E)-4-(dimethylamino)but-2-enoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-4-yl]phenyl]-3-(trifluoromethyl)pyrazol-1-yl]acetamide?
The IUPAC name of 2-[4-[2-[(4S)-2-chloro-6-[(E)-4-(dimethylamino)but-2-enoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-4-yl]phenyl]-3-(trifluoromethyl)pyrazol-1-yl]acetamide (CID 156810398) is 2-[4-[2-[(4S)-2-chloro-6-[(E)-4-(dimethylamino)but-2-enoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-4-yl]phenyl]-3-(trifluoromethyl)pyrazol-1-yl]acetamide.
What is the SMILES notation for 2-[4-[2-[(4S)-2-chloro-6-[(E)-4-(dimethylamino)but-2-enoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-4-yl]phenyl]-3-(trifluoromethyl)pyrazol-1-yl]acetamide?
The canonical SMILES for 2-[4-[2-[(4S)-2-chloro-6-[(E)-4-(dimethylamino)but-2-enoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-4-yl]phenyl]-3-(trifluoromethyl)pyrazol-1-yl]acetamide is CN(C)C/C=C/C(=O)N1Cc2sc(Cl)cc2[C@H](c2ccccc2-c2cn(CC(N)=O)nc2C(F)(F)F)C1.
What is the InChIKey of 2-[4-[2-[(4S)-2-chloro-6-[(E)-4-(dimethylamino)but-2-enoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-4-yl]phenyl]-3-(trifluoromethyl)pyrazol-1-yl]acetamide?
The InChIKey is REYOKQMLGWNRRI-MOTZXUDYSA-N. The full InChI is InChI=1S/C25H25ClF3N5O2S/c1-32(2)9-5-8-23(36)33-11-18(17-10-21(26)37-20(17)13-33)15-6-3-4-7-16(15)19-12-34(14-22(30)35)31-24(19)25(27,28)29/h3-8,10,12,18H,9,11,13-14H2,1-2H3,(H2,30,35)/b8-5+/t18-/m0/s1.
What are the key properties of 2-[4-[2-[(4S)-2-chloro-6-[(E)-4-(dimethylamino)but-2-enoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-4-yl]phenyl]-3-(trifluoromethyl)pyrazol-1-yl]acetamide?
2-[4-[2-[(4S)-2-chloro-6-[(E)-4-(dimethylamino)but-2-enoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-4-yl]phenyl]-3-(trifluoromethyl)pyrazol-1-yl]acetamide has a molecular weight of 552.02 g/mol, XLogP of 4.36, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[(4S)-2-chloro-6-[(E)-4-(dimethylamino)but-2-enoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-4-yl]phenyl]-3-(trifluoromethyl)pyrazol-1-yl]acetamide is sourced from PubChem (CID 156810398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).