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

C18H17ClFNOS — CID 155128705

IUPAC(E)-1-[2-chloro-4-(2-methylphenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-4-fluorobut-2-en-1-one
SMILESCc1ccccc1C1CN(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+
InChIKeyCMYNOMJUERVNLD-QPJJXVBHSA-N
MW349.86 g/mol
LogP4.71
Rot. Bonds3

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

(E)-1-[2-chloro-4-(2-methylphenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-4-fluorobut-2-en-1-one (PubChem CID 155128705) has the molecular formula C18H17ClFNOS and a molecular weight of 349.86 g/mol. Its IUPAC name is (E)-1-[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-[2-chloro-4-(2-methylphenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-4-fluorobut-2-en-1-one
PubChem CID155128705
Molecular FormulaC18H17ClFNOS
Molecular Weight349.86 g/mol
Exact Mass349.07
IUPAC Name(E)-1-[2-chloro-4-(2-methylphenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-4-fluorobut-2-en-1-one
SMILESCc1ccccc1C1CN(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+
InChIKeyCMYNOMJUERVNLD-QPJJXVBHSA-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'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[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-[2-chloro-4-(2-methylphenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-4-fluorobut-2-en-1-one (CID 155128705) is (E)-1-[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-[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-[2-chloro-4-(2-methylphenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-4-fluorobut-2-en-1-one is Cc1ccccc1C1CN(C(=O)/C=C/CF)Cc2sc(Cl)cc21.
What is the InChIKey of (E)-1-[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-QPJJXVBHSA-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+.
What are the key properties of (E)-1-[2-chloro-4-(2-methylphenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-4-fluorobut-2-en-1-one?
(E)-1-[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-[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 155128705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).