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

C19H20FNO4S — CID 70270910

IUPACbut-2-enedioic acid;5-[(2-fluorophenyl)methyl]-6-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine
SMILESCC1Cc2sccc2CN1Cc1ccccc1F.O=C(O)C=CC(=O)O
InChIInChI=1S/C15H16FNS.C4H4O4/c1-11-8-15-13(6-7-18-15)10-17(11)9-12-4-2-3-5-14(12)16;5-3(6)1-2-4(7)8/h2-7,11H,8-10H2,1H3;1-2H,(H,5,6)(H,7,8)
InChIKeyDRSYMPDGOPBJCT-UHFFFAOYSA-N
MW377.44 g/mol
LogP3.55
Rot. Bonds4

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

but-2-enedioic acid;5-[(2-fluorophenyl)methyl]-6-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine (PubChem CID 70270910) has the molecular formula C19H20FNO4S and a molecular weight of 377.44 g/mol. Its IUPAC name is but-2-enedioic acid;5-[(2-fluorophenyl)methyl]-6-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine.

Molecular Properties

Compound Namebut-2-enedioic acid;5-[(2-fluorophenyl)methyl]-6-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine
PubChem CID70270910
Molecular FormulaC19H20FNO4S
Molecular Weight377.44 g/mol
Exact Mass377.11
IUPAC Namebut-2-enedioic acid;5-[(2-fluorophenyl)methyl]-6-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine
SMILESCC1Cc2sccc2CN1Cc1ccccc1F.O=C(O)C=CC(=O)O
InChIInChI=1S/C15H16FNS.C4H4O4/c1-11-8-15-13(6-7-18-15)10-17(11)9-12-4-2-3-5-14(12)16;5-3(6)1-2-4(7)8/h2-7,11H,8-10H2,1H3;1-2H,(H,5,6)(H,7,8)
InChIKeyDRSYMPDGOPBJCT-UHFFFAOYSA-N
XLogP3.55
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 53.55
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 but-2-enedioic acid;5-[(2-fluorophenyl)methyl]-6-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine?
The IUPAC name of but-2-enedioic acid;5-[(2-fluorophenyl)methyl]-6-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine (CID 70270910) is but-2-enedioic acid;5-[(2-fluorophenyl)methyl]-6-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine.
What is the SMILES notation for but-2-enedioic acid;5-[(2-fluorophenyl)methyl]-6-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine?
The canonical SMILES for but-2-enedioic acid;5-[(2-fluorophenyl)methyl]-6-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine is CC1Cc2sccc2CN1Cc1ccccc1F.O=C(O)C=CC(=O)O.
What is the InChIKey of but-2-enedioic acid;5-[(2-fluorophenyl)methyl]-6-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine?
The InChIKey is DRSYMPDGOPBJCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FNS.C4H4O4/c1-11-8-15-13(6-7-18-15)10-17(11)9-12-4-2-3-5-14(12)16;5-3(6)1-2-4(7)8/h2-7,11H,8-10H2,1H3;1-2H,(H,5,6)(H,7,8).
What are the key properties of but-2-enedioic acid;5-[(2-fluorophenyl)methyl]-6-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine?
but-2-enedioic acid;5-[(2-fluorophenyl)methyl]-6-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine has a molecular weight of 377.44 g/mol, XLogP of 3.55, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enedioic acid;5-[(2-fluorophenyl)methyl]-6-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine is sourced from PubChem (CID 70270910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).