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

C25H26ClF3N3OS+ — CID 169069509

IUPAC(E)-1-[(4S)-2-chloro-4-[2-[1-methyl-4-(trifluoromethyl)-3H-pyrrol-1-ium-3-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](c2ccccc2C2C=[N+](C)C=C2C(F)(F)F)C1
InChIInChI=1S/C25H26ClF3N3OS/c1-30(2)10-6-9-24(33)32-13-19(18-11-23(26)34-22(18)15-32)16-7-4-5-8-17(16)20-12-31(3)14-21(20)25(27,28)29/h4-9,11-12,14,19-20H,10,13,15H2,1-3H3/q+1/b9-6+/t19-,20?/m0/s1
InChIKeyWTMKAHGUHKDGNV-FFUZMEDQSA-N
MW509.02 g/mol
LogP5.25
Rot. Bonds5

About (E)-1-[(4S)-2-chloro-4-[2-[1-methyl-4-(trifluoromethyl)-3H-pyrrol-1-ium-3-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-4-(trifluoromethyl)-3H-pyrrol-1-ium-3-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-4-(dimethylamino)but-2-en-1-one (PubChem CID 169069509) has the molecular formula C25H26ClF3N3OS+ and a molecular weight of 509.02 g/mol. Its IUPAC name is (E)-1-[(4S)-2-chloro-4-[2-[1-methyl-4-(trifluoromethyl)-3H-pyrrol-1-ium-3-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-4-(trifluoromethyl)-3H-pyrrol-1-ium-3-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-4-(dimethylamino)but-2-en-1-one
PubChem CID169069509
Molecular FormulaC25H26ClF3N3OS+
Molecular Weight509.02 g/mol
Exact Mass508.14
IUPAC Name(E)-1-[(4S)-2-chloro-4-[2-[1-methyl-4-(trifluoromethyl)-3H-pyrrol-1-ium-3-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](c2ccccc2C2C=[N+](C)C=C2C(F)(F)F)C1
InChIInChI=1S/C25H26ClF3N3OS/c1-30(2)10-6-9-24(33)32-13-19(18-11-23(26)34-22(18)15-32)16-7-4-5-8-17(16)20-12-31(3)14-21(20)25(27,28)29/h4-9,11-12,14,19-20H,10,13,15H2,1-3H3/q+1/b9-6+/t19-,20?/m0/s1
InChIKeyWTMKAHGUHKDGNV-FFUZMEDQSA-N
XLogP5.25
TPSA26.56 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.02
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[(4S)-2-chloro-4-[2-[1-methyl-4-(trifluoromethyl)-3H-pyrrol-1-ium-3-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-4-(trifluoromethyl)-3H-pyrrol-1-ium-3-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-4-(dimethylamino)but-2-en-1-one (CID 169069509) is (E)-1-[(4S)-2-chloro-4-[2-[1-methyl-4-(trifluoromethyl)-3H-pyrrol-1-ium-3-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-4-(trifluoromethyl)-3H-pyrrol-1-ium-3-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-4-(trifluoromethyl)-3H-pyrrol-1-ium-3-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](c2ccccc2C2C=[N+](C)C=C2C(F)(F)F)C1.
What is the InChIKey of (E)-1-[(4S)-2-chloro-4-[2-[1-methyl-4-(trifluoromethyl)-3H-pyrrol-1-ium-3-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-4-(dimethylamino)but-2-en-1-one?
The InChIKey is WTMKAHGUHKDGNV-FFUZMEDQSA-N. The full InChI is InChI=1S/C25H26ClF3N3OS/c1-30(2)10-6-9-24(33)32-13-19(18-11-23(26)34-22(18)15-32)16-7-4-5-8-17(16)20-12-31(3)14-21(20)25(27,28)29/h4-9,11-12,14,19-20H,10,13,15H2,1-3H3/q+1/b9-6+/t19-,20?/m0/s1.
What are the key properties of (E)-1-[(4S)-2-chloro-4-[2-[1-methyl-4-(trifluoromethyl)-3H-pyrrol-1-ium-3-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-4-(trifluoromethyl)-3H-pyrrol-1-ium-3-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 509.02 g/mol, XLogP of 5.25, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(4S)-2-chloro-4-[2-[1-methyl-4-(trifluoromethyl)-3H-pyrrol-1-ium-3-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 169069509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).