(3S,6S,8Z,10aS)-5-oxo-6-(thiophene-3-carbonylamino)-2,3,6,7,10,10a-hexahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylic acid

C16H18N2O4S — CID 23571407

IUPAC(3S,6S,8Z,10aS)-5-oxo-6-(thiophene-3-carbonylamino)-2,3,6,7,10,10a-hexahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylic acid
SMILESO=C(N[C@H]1C/C=C\C[C@@H]2CC[C@@H](C(=O)O)N2C1=O)c1ccsc1
InChIInChI=1S/C16H18N2O4S/c19-14(10-7-8-23-9-10)17-12-4-2-1-3-11-5-6-13(16(21)22)18(11)15(12)20/h1-2,7-9,11-13H,3-6H2,(H,17,19)(H,21,22)/b2-1-/t11-,12+,13+/m1/s1
InChIKeyFGUNSGYSLVVTGG-XBNJUFNHSA-N
MW334.40 g/mol
LogP1.64
Rot. Bonds3

About (3S,6S,8Z,10aS)-5-oxo-6-(thiophene-3-carbonylamino)-2,3,6,7,10,10a-hexahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylic acid

(3S,6S,8Z,10aS)-5-oxo-6-(thiophene-3-carbonylamino)-2,3,6,7,10,10a-hexahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylic acid (PubChem CID 23571407) has the molecular formula C16H18N2O4S and a molecular weight of 334.40 g/mol. Its IUPAC name is (3S,6S,8Z,10aS)-5-oxo-6-(thiophene-3-carbonylamino)-2,3,6,7,10,10a-hexahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,6S,8Z,10aS)-5-oxo-6-(thiophene-3-carbonylamino)-2,3,6,7,10,10a-hexahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylic acid
PubChem CID23571407
Molecular FormulaC16H18N2O4S
Molecular Weight334.40 g/mol
Exact Mass334.10
IUPAC Name(3S,6S,8Z,10aS)-5-oxo-6-(thiophene-3-carbonylamino)-2,3,6,7,10,10a-hexahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylic acid
SMILESO=C(N[C@H]1C/C=C\C[C@@H]2CC[C@@H](C(=O)O)N2C1=O)c1ccsc1
InChIInChI=1S/C16H18N2O4S/c19-14(10-7-8-23-9-10)17-12-4-2-1-3-11-5-6-13(16(21)22)18(11)15(12)20/h1-2,7-9,11-13H,3-6H2,(H,17,19)(H,21,22)/b2-1-/t11-,12+,13+/m1/s1
InChIKeyFGUNSGYSLVVTGG-XBNJUFNHSA-N
XLogP1.64
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3S,6S,8Z,10aS)-5-oxo-6-(thiophene-3-carbonylamino)-2,3,6,7,10,10a-hexahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylic acid with MolForge

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Related Compounds

(8Z)-6-benzamido-N-(2-hydroxy-5-oxooxolan-3-yl)-5-oxo-2,3,6,7,10,10a-hexahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide
CID 23571414
(3S,6S,8Z,10aR)-6-benzamido-N-[(3S)-2-ethoxy-5-oxooxolan-3-yl]-5-oxo-2,3,6,7,10,10a-hexahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide
CID 58632010
(3S,6S,10aS)-N-(2-hydroxy-5-oxooxolan-3-yl)-6-(naphthalene-2-carbonylamino)-5-oxo-2,3,6,7,10,10a-hexahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide
CID 90890743
(3S,6S,8Z,10aR)-6-(1,3-dioxoisoindol-2-yl)-5-oxo-2,3,6,7,10,10a-hexahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylic acid
CID 170172396
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CID 66187231
N-[(6R)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-6-yl]thiophene-3-carboxamide
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8-azabicyclo[3.2.1]oct-2-en-8-yl(thiophen-3-yl)methanone
CID 72720082
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(3S,6S,8Z,10aR)-6-[[(2S)-2-(dimethylamino)propanoyl]amino]-5-oxo-N-(2-phenylethyl)-2,3,6,7,10,10a-hexahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide
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Frequently Asked Questions

What is the IUPAC name of (3S,6S,8Z,10aS)-5-oxo-6-(thiophene-3-carbonylamino)-2,3,6,7,10,10a-hexahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylic acid?
The IUPAC name of (3S,6S,8Z,10aS)-5-oxo-6-(thiophene-3-carbonylamino)-2,3,6,7,10,10a-hexahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylic acid (CID 23571407) is (3S,6S,8Z,10aS)-5-oxo-6-(thiophene-3-carbonylamino)-2,3,6,7,10,10a-hexahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylic acid.
What is the SMILES notation for (3S,6S,8Z,10aS)-5-oxo-6-(thiophene-3-carbonylamino)-2,3,6,7,10,10a-hexahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylic acid?
The canonical SMILES for (3S,6S,8Z,10aS)-5-oxo-6-(thiophene-3-carbonylamino)-2,3,6,7,10,10a-hexahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylic acid is O=C(N[C@H]1C/C=C\C[C@@H]2CC[C@@H](C(=O)O)N2C1=O)c1ccsc1.
What is the InChIKey of (3S,6S,8Z,10aS)-5-oxo-6-(thiophene-3-carbonylamino)-2,3,6,7,10,10a-hexahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylic acid?
The InChIKey is FGUNSGYSLVVTGG-XBNJUFNHSA-N. The full InChI is InChI=1S/C16H18N2O4S/c19-14(10-7-8-23-9-10)17-12-4-2-1-3-11-5-6-13(16(21)22)18(11)15(12)20/h1-2,7-9,11-13H,3-6H2,(H,17,19)(H,21,22)/b2-1-/t11-,12+,13+/m1/s1.
What are the key properties of (3S,6S,8Z,10aS)-5-oxo-6-(thiophene-3-carbonylamino)-2,3,6,7,10,10a-hexahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylic acid?
(3S,6S,8Z,10aS)-5-oxo-6-(thiophene-3-carbonylamino)-2,3,6,7,10,10a-hexahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylic acid has a molecular weight of 334.40 g/mol, XLogP of 1.64, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,8Z,10aS)-5-oxo-6-(thiophene-3-carbonylamino)-2,3,6,7,10,10a-hexahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylic acid is sourced from PubChem (CID 23571407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).