1-(1-benzothiophen-5-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole;(Z)-but-2-enedioic acid

C18H20N2O4S — CID 155345605

IUPAC1-(1-benzothiophen-5-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole;(Z)-but-2-enedioic acid
SMILESO=C(O)/C=C\C(=O)O.c1cc2cc(N3CCC4CNCC43)ccc2s1
InChIInChI=1S/C14H16N2S.C4H4O4/c1-2-14-10(4-6-17-14)7-12(1)16-5-3-11-8-15-9-13(11)16;5-3(6)1-2-4(7)8/h1-2,4,6-7,11,13,15H,3,5,8-9H2;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyPHJNLKCGNKOMID-BTJKTKAUSA-N
MW360.44 g/mol
LogP2.41
Rot. Bonds3

About 1-(1-benzothiophen-5-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole;(Z)-but-2-enedioic acid

1-(1-benzothiophen-5-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole;(Z)-but-2-enedioic acid (PubChem CID 155345605) has the molecular formula C18H20N2O4S and a molecular weight of 360.44 g/mol. Its IUPAC name is 1-(1-benzothiophen-5-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole;(Z)-but-2-enedioic acid.

Molecular Properties

Compound Name1-(1-benzothiophen-5-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole;(Z)-but-2-enedioic acid
PubChem CID155345605
Molecular FormulaC18H20N2O4S
Molecular Weight360.44 g/mol
Exact Mass360.11
IUPAC Name1-(1-benzothiophen-5-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole;(Z)-but-2-enedioic acid
SMILESO=C(O)/C=C\C(=O)O.c1cc2cc(N3CCC4CNCC43)ccc2s1
InChIInChI=1S/C14H16N2S.C4H4O4/c1-2-14-10(4-6-17-14)7-12(1)16-5-3-11-8-15-9-13(11)16;5-3(6)1-2-4(7)8/h1-2,4,6-7,11,13,15H,3,5,8-9H2;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyPHJNLKCGNKOMID-BTJKTKAUSA-N
XLogP2.41
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 1-(1-benzothiophen-5-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole;(Z)-but-2-enedioic acid?
The IUPAC name of 1-(1-benzothiophen-5-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole;(Z)-but-2-enedioic acid (CID 155345605) is 1-(1-benzothiophen-5-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole;(Z)-but-2-enedioic acid.
What is the SMILES notation for 1-(1-benzothiophen-5-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole;(Z)-but-2-enedioic acid?
The canonical SMILES for 1-(1-benzothiophen-5-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole;(Z)-but-2-enedioic acid is O=C(O)/C=C\C(=O)O.c1cc2cc(N3CCC4CNCC43)ccc2s1.
What is the InChIKey of 1-(1-benzothiophen-5-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole;(Z)-but-2-enedioic acid?
The InChIKey is PHJNLKCGNKOMID-BTJKTKAUSA-N. The full InChI is InChI=1S/C14H16N2S.C4H4O4/c1-2-14-10(4-6-17-14)7-12(1)16-5-3-11-8-15-9-13(11)16;5-3(6)1-2-4(7)8/h1-2,4,6-7,11,13,15H,3,5,8-9H2;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of 1-(1-benzothiophen-5-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole;(Z)-but-2-enedioic acid?
1-(1-benzothiophen-5-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole;(Z)-but-2-enedioic acid has a molecular weight of 360.44 g/mol, XLogP of 2.41, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzothiophen-5-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole;(Z)-but-2-enedioic acid is sourced from PubChem (CID 155345605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).