5-benzyl-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-2-one;(E)-but-2-enedioic acid

C18H19NO5S — CID 6448168

IUPAC5-benzyl-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-2-one;(E)-but-2-enedioic acid
SMILESO=C(O)/C=C/C(=O)O.O=C1C=C2CN(Cc3ccccc3)CCC2S1
InChIInChI=1S/C14H15NOS.C4H4O4/c16-14-8-12-10-15(7-6-13(12)17-14)9-11-4-2-1-3-5-11;5-3(6)1-2-4(7)8/h1-5,8,13H,6-7,9-10H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyGIOJGZOLYACFEI-WLHGVMLRSA-N
MW361.42 g/mol
LogP2.17
Rot. Bonds4

About 5-benzyl-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-2-one;(E)-but-2-enedioic acid

5-benzyl-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-2-one;(E)-but-2-enedioic acid (PubChem CID 6448168) has the molecular formula C18H19NO5S and a molecular weight of 361.42 g/mol. Its IUPAC name is 5-benzyl-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-2-one;(E)-but-2-enedioic acid.

Molecular Properties

Compound Name5-benzyl-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-2-one;(E)-but-2-enedioic acid
PubChem CID6448168
Molecular FormulaC18H19NO5S
Molecular Weight361.42 g/mol
Exact Mass361.10
IUPAC Name5-benzyl-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-2-one;(E)-but-2-enedioic acid
SMILESO=C(O)/C=C/C(=O)O.O=C1C=C2CN(Cc3ccccc3)CCC2S1
InChIInChI=1S/C14H15NOS.C4H4O4/c16-14-8-12-10-15(7-6-13(12)17-14)9-11-4-2-1-3-5-11;5-3(6)1-2-4(7)8/h1-5,8,13H,6-7,9-10H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyGIOJGZOLYACFEI-WLHGVMLRSA-N
XLogP2.17
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-2-one;(E)-but-2-enedioic acid?
The IUPAC name of 5-benzyl-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-2-one;(E)-but-2-enedioic acid (CID 6448168) is 5-benzyl-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-2-one;(E)-but-2-enedioic acid.
What is the SMILES notation for 5-benzyl-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-2-one;(E)-but-2-enedioic acid?
The canonical SMILES for 5-benzyl-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-2-one;(E)-but-2-enedioic acid is O=C(O)/C=C/C(=O)O.O=C1C=C2CN(Cc3ccccc3)CCC2S1.
What is the InChIKey of 5-benzyl-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-2-one;(E)-but-2-enedioic acid?
The InChIKey is GIOJGZOLYACFEI-WLHGVMLRSA-N. The full InChI is InChI=1S/C14H15NOS.C4H4O4/c16-14-8-12-10-15(7-6-13(12)17-14)9-11-4-2-1-3-5-11;5-3(6)1-2-4(7)8/h1-5,8,13H,6-7,9-10H2;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of 5-benzyl-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-2-one;(E)-but-2-enedioic acid?
5-benzyl-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-2-one;(E)-but-2-enedioic acid has a molecular weight of 361.42 g/mol, XLogP of 2.17, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-2-one;(E)-but-2-enedioic acid is sourced from PubChem (CID 6448168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).