(E)-but-2-enedioic acid;5-[(2-fluorophenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine

C18H18FNO4S — CID 6446145

IUPAC(E)-but-2-enedioic acid;5-[(2-fluorophenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine
SMILESFc1ccccc1CN1CCc2sccc2C1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C14H14FNS.C4H4O4/c15-13-4-2-1-3-11(13)9-16-7-5-14-12(10-16)6-8-17-14;5-3(6)1-2-4(7)8/h1-4,6,8H,5,7,9-10H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyXVMRVHZFXISCGL-WLHGVMLRSA-N
MW363.41 g/mol
LogP3.16
Rot. Bonds4

About (E)-but-2-enedioic acid;5-[(2-fluorophenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine

(E)-but-2-enedioic acid;5-[(2-fluorophenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine (PubChem CID 6446145) has the molecular formula C18H18FNO4S and a molecular weight of 363.41 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;5-[(2-fluorophenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;5-[(2-fluorophenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine
PubChem CID6446145
Molecular FormulaC18H18FNO4S
Molecular Weight363.41 g/mol
Exact Mass363.09
IUPAC Name(E)-but-2-enedioic acid;5-[(2-fluorophenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine
SMILESFc1ccccc1CN1CCc2sccc2C1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C14H14FNS.C4H4O4/c15-13-4-2-1-3-11(13)9-16-7-5-14-12(10-16)6-8-17-14;5-3(6)1-2-4(7)8/h1-4,6,8H,5,7,9-10H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyXVMRVHZFXISCGL-WLHGVMLRSA-N
XLogP3.16
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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)-but-2-enedioic acid;5-[(2-fluorophenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine?
The IUPAC name of (E)-but-2-enedioic acid;5-[(2-fluorophenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine (CID 6446145) is (E)-but-2-enedioic acid;5-[(2-fluorophenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine.
What is the SMILES notation for (E)-but-2-enedioic acid;5-[(2-fluorophenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine?
The canonical SMILES for (E)-but-2-enedioic acid;5-[(2-fluorophenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine is Fc1ccccc1CN1CCc2sccc2C1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;5-[(2-fluorophenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine?
The InChIKey is XVMRVHZFXISCGL-WLHGVMLRSA-N. The full InChI is InChI=1S/C14H14FNS.C4H4O4/c15-13-4-2-1-3-11(13)9-16-7-5-14-12(10-16)6-8-17-14;5-3(6)1-2-4(7)8/h1-4,6,8H,5,7,9-10H2;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;5-[(2-fluorophenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine?
(E)-but-2-enedioic acid;5-[(2-fluorophenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine has a molecular weight of 363.41 g/mol, XLogP of 3.16, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;5-[(2-fluorophenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine is sourced from PubChem (CID 6446145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).