[(4aS,7S,7aS)-7-prop-2-enoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(1-benzothiophen-2-yl)methanone

C19H21NO3S — CID 97365195

IUPAC[(4aS,7S,7aS)-7-prop-2-enoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(1-benzothiophen-2-yl)methanone
SMILESC=CCO[C@H]1CC[C@H]2[C@@H]1OCCN2C(=O)c1cc2ccccc2s1
InChIInChI=1S/C19H21NO3S/c1-2-10-22-15-8-7-14-18(15)23-11-9-20(14)19(21)17-12-13-5-3-4-6-16(13)24-17/h2-6,12,14-15,18H,1,7-11H2/t14-,15-,18-/m0/s1
InChIKeyVKOLKDAGYDZQQX-MPGHIAIKSA-N
MW343.45 g/mol
LogP3.48
Rot. Bonds4

About [(4aS,7S,7aS)-7-prop-2-enoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(1-benzothiophen-2-yl)methanone

[(4aS,7S,7aS)-7-prop-2-enoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(1-benzothiophen-2-yl)methanone (PubChem CID 97365195) has the molecular formula C19H21NO3S and a molecular weight of 343.45 g/mol. Its IUPAC name is [(4aS,7S,7aS)-7-prop-2-enoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(1-benzothiophen-2-yl)methanone.

Molecular Properties

Compound Name[(4aS,7S,7aS)-7-prop-2-enoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(1-benzothiophen-2-yl)methanone
PubChem CID97365195
Molecular FormulaC19H21NO3S
Molecular Weight343.45 g/mol
Exact Mass343.12
IUPAC Name[(4aS,7S,7aS)-7-prop-2-enoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(1-benzothiophen-2-yl)methanone
SMILESC=CCO[C@H]1CC[C@H]2[C@@H]1OCCN2C(=O)c1cc2ccccc2s1
InChIInChI=1S/C19H21NO3S/c1-2-10-22-15-8-7-14-18(15)23-11-9-20(14)19(21)17-12-13-5-3-4-6-16(13)24-17/h2-6,12,14-15,18H,1,7-11H2/t14-,15-,18-/m0/s1
InChIKeyVKOLKDAGYDZQQX-MPGHIAIKSA-N
XLogP3.48
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(4aS,7S,7aS)-7-prop-2-enoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(1-benzothiophen-2-yl)methanone with MolForge

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Related Compounds

1-benzothiophen-2-yl-[(1R,6R,9S)-9-prop-2-enoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]methanone
CID 98811972
[(4aR,7R,7aS)-7-prop-2-enoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(1-benzofuran-2-yl)methanone
CID 124869693
[(4aS,7S,7aR)-7-prop-2-enoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(1-methylindol-3-yl)methanone
CID 97365849
1-[(4aS,7S,7aR)-7-prop-2-enoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-thiophen-3-ylethanone
CID 97365846
[(4aS,7R,7aR)-7-(cyclopropylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-thiophen-2-ylmethanone
CID 97365418
[(4aS,7R,7aR)-7-(cyclopropylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(5-methylthiophen-2-yl)methanone
CID 97388163
[(4aR,7R,7aS)-7-methoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-naphthalen-2-ylmethanone
CID 124792115
[(4aR,7R,7aS)-7-ethoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-quinolin-2-ylmethanone
CID 124826721
[(4aS,7S,7aR)-7-(pyridin-2-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(1,3-thiazol-4-yl)methanone
CID 97366039
[(3R,3aS,7aR)-3-prop-2-enoxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(furan-2-yl)methanone
CID 97366148
(2R)-1-(1-benzothiophene-2-carbonyl)piperidine-2-carboxylic acid
CID 51888539
1-benzothiophen-2-yl-[2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methanone
CID 142269608

Frequently Asked Questions

What is the IUPAC name of [(4aS,7S,7aS)-7-prop-2-enoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(1-benzothiophen-2-yl)methanone?
The IUPAC name of [(4aS,7S,7aS)-7-prop-2-enoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(1-benzothiophen-2-yl)methanone (CID 97365195) is [(4aS,7S,7aS)-7-prop-2-enoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(1-benzothiophen-2-yl)methanone.
What is the SMILES notation for [(4aS,7S,7aS)-7-prop-2-enoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(1-benzothiophen-2-yl)methanone?
The canonical SMILES for [(4aS,7S,7aS)-7-prop-2-enoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(1-benzothiophen-2-yl)methanone is C=CCO[C@H]1CC[C@H]2[C@@H]1OCCN2C(=O)c1cc2ccccc2s1.
What is the InChIKey of [(4aS,7S,7aS)-7-prop-2-enoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(1-benzothiophen-2-yl)methanone?
The InChIKey is VKOLKDAGYDZQQX-MPGHIAIKSA-N. The full InChI is InChI=1S/C19H21NO3S/c1-2-10-22-15-8-7-14-18(15)23-11-9-20(14)19(21)17-12-13-5-3-4-6-16(13)24-17/h2-6,12,14-15,18H,1,7-11H2/t14-,15-,18-/m0/s1.
What are the key properties of [(4aS,7S,7aS)-7-prop-2-enoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(1-benzothiophen-2-yl)methanone?
[(4aS,7S,7aS)-7-prop-2-enoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(1-benzothiophen-2-yl)methanone has a molecular weight of 343.45 g/mol, XLogP of 3.48, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,7S,7aS)-7-prop-2-enoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(1-benzothiophen-2-yl)methanone is sourced from PubChem (CID 97365195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).