N-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-5-propan-2-ylthiophene-3-carboxamide

C17H18N2O3S — CID 98293988

IUPACN-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-5-propan-2-ylthiophene-3-carboxamide
SMILESCC(C)c1cc(C(=O)NN2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C2)cs1
InChIInChI=1S/C17H18N2O3S/c1-8(2)12-6-11(7-23-12)15(20)18-19-16(21)13-9-3-4-10(5-9)14(13)17(19)22/h3-4,6-10,13-14H,5H2,1-2H3,(H,18,20)/t9-,10-,13-,14+/m0/s1
InChIKeyFJKQYGRTKJGUGS-TXFQPVFDSA-N
MW330.41 g/mol
LogP2.32
Rot. Bonds3

About N-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-5-propan-2-ylthiophene-3-carboxamide

N-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-5-propan-2-ylthiophene-3-carboxamide (PubChem CID 98293988) has the molecular formula C17H18N2O3S and a molecular weight of 330.41 g/mol. Its IUPAC name is N-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-5-propan-2-ylthiophene-3-carboxamide.

Molecular Properties

Compound NameN-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-5-propan-2-ylthiophene-3-carboxamide
PubChem CID98293988
Molecular FormulaC17H18N2O3S
Molecular Weight330.41 g/mol
Exact Mass330.10
IUPAC NameN-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-5-propan-2-ylthiophene-3-carboxamide
SMILESCC(C)c1cc(C(=O)NN2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C2)cs1
InChIInChI=1S/C17H18N2O3S/c1-8(2)12-6-11(7-23-12)15(20)18-19-16(21)13-9-3-4-10(5-9)14(13)17(19)22/h3-4,6-10,13-14H,5H2,1-2H3,(H,18,20)/t9-,10-,13-,14+/m0/s1
InChIKeyFJKQYGRTKJGUGS-TXFQPVFDSA-N
XLogP2.32
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-5-propan-2-ylthiophene-3-carboxamide with MolForge

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Related Compounds

N-[(1S,2S,6S,7R)-3,5-dioxo-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]decan-4-yl]-5-propan-2-ylthiophene-3-carboxamide
CID 6571489
N-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-4-methylbenzamide
CID 23306320
3-bromo-N-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide
CID 7322958
N-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-4-methoxybenzamide
CID 98048902
N-[(3aR,4S,7S,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]-5-ethylthiophene-3-carboxamide
CID 98290393
N-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-nitrobenzamide
CID 2304012
2-chloro-N-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide
CID 124714552
2-chloro-N-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide
CID 7089014
N-[(3aR,4S,7S,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]-5-propylthiophene-3-carboxamide
CID 98290261
N-[(3aR,4S,7S,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]-5-propylthiophene-3-carboxamide
CID 98290262
N-[(1S,2S,6S,7S)-3,5-dioxo-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]decan-4-yl]-5-methylthiophene-3-carboxamide
CID 98290399
N-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-5-methylthiophene-3-carboxamide
CID 92527064

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-5-propan-2-ylthiophene-3-carboxamide?
The IUPAC name of N-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-5-propan-2-ylthiophene-3-carboxamide (CID 98293988) is N-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-5-propan-2-ylthiophene-3-carboxamide.
What is the SMILES notation for N-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-5-propan-2-ylthiophene-3-carboxamide?
The canonical SMILES for N-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-5-propan-2-ylthiophene-3-carboxamide is CC(C)c1cc(C(=O)NN2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C2)cs1.
What is the InChIKey of N-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-5-propan-2-ylthiophene-3-carboxamide?
The InChIKey is FJKQYGRTKJGUGS-TXFQPVFDSA-N. The full InChI is InChI=1S/C17H18N2O3S/c1-8(2)12-6-11(7-23-12)15(20)18-19-16(21)13-9-3-4-10(5-9)14(13)17(19)22/h3-4,6-10,13-14H,5H2,1-2H3,(H,18,20)/t9-,10-,13-,14+/m0/s1.
What are the key properties of N-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-5-propan-2-ylthiophene-3-carboxamide?
N-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-5-propan-2-ylthiophene-3-carboxamide has a molecular weight of 330.41 g/mol, XLogP of 2.32, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-5-propan-2-ylthiophene-3-carboxamide is sourced from PubChem (CID 98293988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).