(E)-1-[(4S)-2-chloro-4-(2-methylphenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-4-fluorobut-2-en-1-one

C18H17ClFNOS — CID 155140659

IUPAC(E)-1-[(4S)-2-chloro-4-(2-methylphenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-4-fluorobut-2-en-1-one
SMILESCc1ccccc1[C@@H]1CN(C(=O)/C=C/CF)Cc2sc(Cl)cc21
InChIInChI=1S/C18H17ClFNOS/c1-12-5-2-3-6-13(12)15-10-21(18(22)7-4-8-20)11-16-14(15)9-17(19)23-16/h2-7,9,15H,8,10-11H2,1H3/b7-4+/t15-/m0/s1
InChIKeyCMYNOMJUERVNLD-SZTZYQKNSA-N
MW349.86 g/mol
LogP4.71
Rot. Bonds3

About (E)-1-[(4S)-2-chloro-4-(2-methylphenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-4-fluorobut-2-en-1-one

(E)-1-[(4S)-2-chloro-4-(2-methylphenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-4-fluorobut-2-en-1-one (PubChem CID 155140659) has the molecular formula C18H17ClFNOS and a molecular weight of 349.86 g/mol. Its IUPAC name is (E)-1-[(4S)-2-chloro-4-(2-methylphenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-4-fluorobut-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[(4S)-2-chloro-4-(2-methylphenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-4-fluorobut-2-en-1-one
PubChem CID155140659
Molecular FormulaC18H17ClFNOS
Molecular Weight349.86 g/mol
Exact Mass349.07
IUPAC Name(E)-1-[(4S)-2-chloro-4-(2-methylphenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-4-fluorobut-2-en-1-one
SMILESCc1ccccc1[C@@H]1CN(C(=O)/C=C/CF)Cc2sc(Cl)cc21
InChIInChI=1S/C18H17ClFNOS/c1-12-5-2-3-6-13(12)15-10-21(18(22)7-4-8-20)11-16-14(15)9-17(19)23-16/h2-7,9,15H,8,10-11H2,1H3/b7-4+/t15-/m0/s1
InChIKeyCMYNOMJUERVNLD-SZTZYQKNSA-N
XLogP4.71
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.86
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E)-1-[(4S)-2-chloro-4-(2-methylphenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-4-fluorobut-2-en-1-one with MolForge

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Related Compounds

[4-(4-Chlorophenyl)-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-yl](cyclopropyl)methanone
CID 2739312
1-(6-acetyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-4-[4-(4-chlorophenyl)piperidin-1-yl]butan-1-one
CID 57401531
2-chloro-6-methyl-4-phenyl-5,7-dihydro-4H-thieno[2,3-c]pyridine;hydrochloride
CID 20546726
(5-chlorothiophen-2-yl)(3,4-dihydroisoquinolin-2(1H)-yl)methanone
CID 1246049
2-(5-chlorothiophen-2-yl)-N-(piperidin-4-ylmethyl)benzamide
CID 46890924
1-[(3R,3aR,7aS)-5-[(3-chlorophenyl)methyl]-3-thiophen-3-yl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone
CID 92550014
1-[(3R,3aR,7aS)-5-[(2-chlorophenyl)methyl]-3-thiophen-3-yl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone
CID 92550020
(4-chlorophenyl)-(4-propyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone
CID 2739358
(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
2-methyl-1-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one
CID 3956546
1-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 5096983
(5-Chlorothiophen-2-yl)[4-(4-fluorobenzyl)piperazin-1-yl]methanone
CID 17249851

Frequently Asked Questions

What is the IUPAC name of (E)-1-[(4S)-2-chloro-4-(2-methylphenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-4-fluorobut-2-en-1-one?
The IUPAC name of (E)-1-[(4S)-2-chloro-4-(2-methylphenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-4-fluorobut-2-en-1-one (CID 155140659) is (E)-1-[(4S)-2-chloro-4-(2-methylphenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-4-fluorobut-2-en-1-one.
What is the SMILES notation for (E)-1-[(4S)-2-chloro-4-(2-methylphenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-4-fluorobut-2-en-1-one?
The canonical SMILES for (E)-1-[(4S)-2-chloro-4-(2-methylphenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-4-fluorobut-2-en-1-one is Cc1ccccc1[C@@H]1CN(C(=O)/C=C/CF)Cc2sc(Cl)cc21.
What is the InChIKey of (E)-1-[(4S)-2-chloro-4-(2-methylphenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-4-fluorobut-2-en-1-one?
The InChIKey is CMYNOMJUERVNLD-SZTZYQKNSA-N. The full InChI is InChI=1S/C18H17ClFNOS/c1-12-5-2-3-6-13(12)15-10-21(18(22)7-4-8-20)11-16-14(15)9-17(19)23-16/h2-7,9,15H,8,10-11H2,1H3/b7-4+/t15-/m0/s1.
What are the key properties of (E)-1-[(4S)-2-chloro-4-(2-methylphenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-4-fluorobut-2-en-1-one?
(E)-1-[(4S)-2-chloro-4-(2-methylphenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-4-fluorobut-2-en-1-one has a molecular weight of 349.86 g/mol, XLogP of 4.71, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(4S)-2-chloro-4-(2-methylphenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-4-fluorobut-2-en-1-one is sourced from PubChem (CID 155140659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).