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

C20H24N2O3S — CID 6571489

IUPACN-[(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
SMILESCC(C)=C1[C@H]2CC[C@@H]1[C@@H]1C(=O)N(NC(=O)c3csc(C(C)C)c3)C(=O)[C@H]12
InChIInChI=1S/C20H24N2O3S/c1-9(2)14-7-11(8-26-14)18(23)21-22-19(24)16-12-5-6-13(15(12)10(3)4)17(16)20(22)25/h7-9,12-13,16-17H,5-6H2,1-4H3,(H,21,23)/t12-,13+,16-,17-/m0/s1
InChIKeySCQDRCAVVASQLA-RMHZUWNSSA-N
MW372.49 g/mol
LogP3.49
Rot. Bonds3

About 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

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 (PubChem CID 6571489) has the molecular formula C20H24N2O3S and a molecular weight of 372.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID6571489
Molecular FormulaC20H24N2O3S
Molecular Weight372.49 g/mol
Exact Mass372.15
IUPAC NameN-[(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
SMILESCC(C)=C1[C@H]2CC[C@@H]1[C@@H]1C(=O)N(NC(=O)c3csc(C(C)C)c3)C(=O)[C@H]12
InChIInChI=1S/C20H24N2O3S/c1-9(2)14-7-11(8-26-14)18(23)21-22-19(24)16-12-5-6-13(15(12)10(3)4)17(16)20(22)25/h7-9,12-13,16-17H,5-6H2,1-4H3,(H,21,23)/t12-,13+,16-,17-/m0/s1
InChIKeySCQDRCAVVASQLA-RMHZUWNSSA-N
XLogP3.49
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 53.49
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'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)=C1[C@H]2CC[C@@H]1[C@@H]1C(=O)N(NC(=O)c3csc(C(C)C)c3)C(=O)[C@H]12.
What is the InChIKey of 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?
The InChIKey is SCQDRCAVVASQLA-RMHZUWNSSA-N. The full InChI is InChI=1S/C20H24N2O3S/c1-9(2)14-7-11(8-26-14)18(23)21-22-19(24)16-12-5-6-13(15(12)10(3)4)17(16)20(22)25/h7-9,12-13,16-17H,5-6H2,1-4H3,(H,21,23)/t12-,13+,16-,17-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 372.49 g/mol, XLogP of 3.49, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 6571489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).