8-[(E)-3-(5-nitrothiophen-2-yl)prop-2-enoyl]-3-propan-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione

C17H20N4O5S — CID 110494063

IUPAC8-[(E)-3-(5-nitrothiophen-2-yl)prop-2-enoyl]-3-propan-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCC(C)N1C(=O)NC2(CCN(C(=O)/C=C/c3ccc([N+](=O)[O-])s3)CC2)C1=O
InChIInChI=1S/C17H20N4O5S/c1-11(2)20-15(23)17(18-16(20)24)7-9-19(10-8-17)13(22)5-3-12-4-6-14(27-12)21(25)26/h3-6,11H,7-10H2,1-2H3,(H,18,24)/b5-3+
InChIKeyJMAGPUZNQGMHMI-HWKANZROSA-N
MW392.44 g/mol
LogP1.99
Rot. Bonds4

About 8-[(E)-3-(5-nitrothiophen-2-yl)prop-2-enoyl]-3-propan-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione

8-[(E)-3-(5-nitrothiophen-2-yl)prop-2-enoyl]-3-propan-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione (PubChem CID 110494063) has the molecular formula C17H20N4O5S and a molecular weight of 392.44 g/mol. Its IUPAC name is 8-[(E)-3-(5-nitrothiophen-2-yl)prop-2-enoyl]-3-propan-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name8-[(E)-3-(5-nitrothiophen-2-yl)prop-2-enoyl]-3-propan-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione
PubChem CID110494063
Molecular FormulaC17H20N4O5S
Molecular Weight392.44 g/mol
Exact Mass392.12
IUPAC Name8-[(E)-3-(5-nitrothiophen-2-yl)prop-2-enoyl]-3-propan-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCC(C)N1C(=O)NC2(CCN(C(=O)/C=C/c3ccc([N+](=O)[O-])s3)CC2)C1=O
InChIInChI=1S/C17H20N4O5S/c1-11(2)20-15(23)17(18-16(20)24)7-9-19(10-8-17)13(22)5-3-12-4-6-14(27-12)21(25)26/h3-6,11H,7-10H2,1-2H3,(H,18,24)/b5-3+
InChIKeyJMAGPUZNQGMHMI-HWKANZROSA-N
XLogP1.99
TPSA112.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.44
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

8-[(E)-3-(4-methylphenyl)prop-2-enoyl]-3-propan-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 110494021
8-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-3-propan-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 110494014
8-[(E)-3-(3-fluorophenyl)prop-2-enoyl]-3-propan-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 110494076
8-(2-methyl-3-nitrobenzoyl)-3-propan-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 110494068
(E)-3-(5-nitrothiophen-2-yl)-1-(4-phenylpiperazin-1-yl)prop-2-en-1-one
CID 6011141
1-(2,6-dimethylmorpholin-4-yl)-3-(5-nitrothiophen-2-yl)prop-2-en-1-one
CID 4109762
8-(3-methylbutanoyl)-3-propan-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 110493938
methyl 3-(5-nitrothiophen-2-yl)prop-2-enoate
CID 85167112
8-[2-(4-bromophenyl)acetyl]-3-propan-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 110494059
8-[2-(1,3-dioxoisoindol-2-yl)propanoyl]-3-propan-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 110494007
8-(1H-indole-6-carbonyl)-3-propan-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 110494072
(E)-3-(5-nitrothiophen-2-yl)-N-piperidin-4-ylprop-2-enamide
CID 127217570

Frequently Asked Questions

What is the IUPAC name of 8-[(E)-3-(5-nitrothiophen-2-yl)prop-2-enoyl]-3-propan-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The IUPAC name of 8-[(E)-3-(5-nitrothiophen-2-yl)prop-2-enoyl]-3-propan-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione (CID 110494063) is 8-[(E)-3-(5-nitrothiophen-2-yl)prop-2-enoyl]-3-propan-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for 8-[(E)-3-(5-nitrothiophen-2-yl)prop-2-enoyl]-3-propan-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 8-[(E)-3-(5-nitrothiophen-2-yl)prop-2-enoyl]-3-propan-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione is CC(C)N1C(=O)NC2(CCN(C(=O)/C=C/c3ccc([N+](=O)[O-])s3)CC2)C1=O.
What is the InChIKey of 8-[(E)-3-(5-nitrothiophen-2-yl)prop-2-enoyl]-3-propan-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The InChIKey is JMAGPUZNQGMHMI-HWKANZROSA-N. The full InChI is InChI=1S/C17H20N4O5S/c1-11(2)20-15(23)17(18-16(20)24)7-9-19(10-8-17)13(22)5-3-12-4-6-14(27-12)21(25)26/h3-6,11H,7-10H2,1-2H3,(H,18,24)/b5-3+.
What are the key properties of 8-[(E)-3-(5-nitrothiophen-2-yl)prop-2-enoyl]-3-propan-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione?
8-[(E)-3-(5-nitrothiophen-2-yl)prop-2-enoyl]-3-propan-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione has a molecular weight of 392.44 g/mol, XLogP of 1.99, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(E)-3-(5-nitrothiophen-2-yl)prop-2-enoyl]-3-propan-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 110494063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).