1-(2-amino-2,4,5,6,7,7a-hexahydro-1-benzothiophen-3-yl)-3-(3-nitrophenyl)propane-1,3-dione

C17H18N2O4S — CID 171935687

IUPAC1-(2-amino-2,4,5,6,7,7a-hexahydro-1-benzothiophen-3-yl)-3-(3-nitrophenyl)propane-1,3-dione
SMILESNC1SC2CCCCC2=C1C(=O)CC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H18N2O4S/c18-17-16(12-6-1-2-7-15(12)24-17)14(21)9-13(20)10-4-3-5-11(8-10)19(22)23/h3-5,8,15,17H,1-2,6-7,9,18H2
InChIKeyYWYOSIXLEAWRJK-UHFFFAOYSA-N
MW346.41 g/mol
LogP3.01
Rot. Bonds5

About 1-(2-amino-2,4,5,6,7,7a-hexahydro-1-benzothiophen-3-yl)-3-(3-nitrophenyl)propane-1,3-dione

1-(2-amino-2,4,5,6,7,7a-hexahydro-1-benzothiophen-3-yl)-3-(3-nitrophenyl)propane-1,3-dione (PubChem CID 171935687) has the molecular formula C17H18N2O4S and a molecular weight of 346.41 g/mol. Its IUPAC name is 1-(2-amino-2,4,5,6,7,7a-hexahydro-1-benzothiophen-3-yl)-3-(3-nitrophenyl)propane-1,3-dione.

Molecular Properties

Compound Name1-(2-amino-2,4,5,6,7,7a-hexahydro-1-benzothiophen-3-yl)-3-(3-nitrophenyl)propane-1,3-dione
PubChem CID171935687
Molecular FormulaC17H18N2O4S
Molecular Weight346.41 g/mol
Exact Mass346.10
IUPAC Name1-(2-amino-2,4,5,6,7,7a-hexahydro-1-benzothiophen-3-yl)-3-(3-nitrophenyl)propane-1,3-dione
SMILESNC1SC2CCCCC2=C1C(=O)CC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H18N2O4S/c18-17-16(12-6-1-2-7-15(12)24-17)14(21)9-13(20)10-4-3-5-11(8-10)19(22)23/h3-5,8,15,17H,1-2,6-7,9,18H2
InChIKeyYWYOSIXLEAWRJK-UHFFFAOYSA-N
XLogP3.01
TPSA103.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-2,4,5,6,7,7a-hexahydro-1-benzothiophen-3-yl)-3-(3-nitrophenyl)propane-1,3-dione?
The IUPAC name of 1-(2-amino-2,4,5,6,7,7a-hexahydro-1-benzothiophen-3-yl)-3-(3-nitrophenyl)propane-1,3-dione (CID 171935687) is 1-(2-amino-2,4,5,6,7,7a-hexahydro-1-benzothiophen-3-yl)-3-(3-nitrophenyl)propane-1,3-dione.
What is the SMILES notation for 1-(2-amino-2,4,5,6,7,7a-hexahydro-1-benzothiophen-3-yl)-3-(3-nitrophenyl)propane-1,3-dione?
The canonical SMILES for 1-(2-amino-2,4,5,6,7,7a-hexahydro-1-benzothiophen-3-yl)-3-(3-nitrophenyl)propane-1,3-dione is NC1SC2CCCCC2=C1C(=O)CC(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 1-(2-amino-2,4,5,6,7,7a-hexahydro-1-benzothiophen-3-yl)-3-(3-nitrophenyl)propane-1,3-dione?
The InChIKey is YWYOSIXLEAWRJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O4S/c18-17-16(12-6-1-2-7-15(12)24-17)14(21)9-13(20)10-4-3-5-11(8-10)19(22)23/h3-5,8,15,17H,1-2,6-7,9,18H2.
What are the key properties of 1-(2-amino-2,4,5,6,7,7a-hexahydro-1-benzothiophen-3-yl)-3-(3-nitrophenyl)propane-1,3-dione?
1-(2-amino-2,4,5,6,7,7a-hexahydro-1-benzothiophen-3-yl)-3-(3-nitrophenyl)propane-1,3-dione has a molecular weight of 346.41 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-2,4,5,6,7,7a-hexahydro-1-benzothiophen-3-yl)-3-(3-nitrophenyl)propane-1,3-dione is sourced from PubChem (CID 171935687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).