N-[(1S,2R,6R,7S)-3,5-dioxo-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]decan-4-yl]-5-methyl-4-phenylthiophene-3-carboxamide

C24H24N2O3S — CID 98336947

IUPACN-[(1S,2R,6R,7S)-3,5-dioxo-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]decan-4-yl]-5-methyl-4-phenylthiophene-3-carboxamide
SMILESCC(C)=C1[C@H]2CC[C@H]1[C@H]1C(=O)N(NC(=O)c3csc(C)c3-c3ccccc3)C(=O)[C@@H]12
InChIInChI=1S/C24H24N2O3S/c1-12(2)18-15-9-10-16(18)21-20(15)23(28)26(24(21)29)25-22(27)17-11-30-13(3)19(17)14-7-5-4-6-8-14/h4-8,11,15-16,20-21H,9-10H2,1-3H3,(H,25,27)/t15-,16-,20-,21-/m1/s1
InChIKeyLLLYMPPEYHTDBV-IMAQQZIHSA-N
MW420.53 g/mol
LogP4.35
Rot. Bonds3

About N-[(1S,2R,6R,7S)-3,5-dioxo-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]decan-4-yl]-5-methyl-4-phenylthiophene-3-carboxamide

N-[(1S,2R,6R,7S)-3,5-dioxo-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]decan-4-yl]-5-methyl-4-phenylthiophene-3-carboxamide (PubChem CID 98336947) has the molecular formula C24H24N2O3S and a molecular weight of 420.53 g/mol. Its IUPAC name is N-[(1S,2R,6R,7S)-3,5-dioxo-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]decan-4-yl]-5-methyl-4-phenylthiophene-3-carboxamide.

Molecular Properties

Compound NameN-[(1S,2R,6R,7S)-3,5-dioxo-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]decan-4-yl]-5-methyl-4-phenylthiophene-3-carboxamide
PubChem CID98336947
Molecular FormulaC24H24N2O3S
Molecular Weight420.53 g/mol
Exact Mass420.15
IUPAC NameN-[(1S,2R,6R,7S)-3,5-dioxo-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]decan-4-yl]-5-methyl-4-phenylthiophene-3-carboxamide
SMILESCC(C)=C1[C@H]2CC[C@H]1[C@H]1C(=O)N(NC(=O)c3csc(C)c3-c3ccccc3)C(=O)[C@@H]12
InChIInChI=1S/C24H24N2O3S/c1-12(2)18-15-9-10-16(18)21-20(15)23(28)26(24(21)29)25-22(27)17-11-30-13(3)19(17)14-7-5-4-6-8-14/h4-8,11,15-16,20-21H,9-10H2,1-3H3,(H,25,27)/t15-,16-,20-,21-/m1/s1
InChIKeyLLLYMPPEYHTDBV-IMAQQZIHSA-N
XLogP4.35
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.53
LogP ≤ 54.35
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,2R,6R,7S)-3,5-dioxo-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]decan-4-yl]-5-methyl-4-phenylthiophene-3-carboxamide?
The IUPAC name of N-[(1S,2R,6R,7S)-3,5-dioxo-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]decan-4-yl]-5-methyl-4-phenylthiophene-3-carboxamide (CID 98336947) is N-[(1S,2R,6R,7S)-3,5-dioxo-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]decan-4-yl]-5-methyl-4-phenylthiophene-3-carboxamide.
What is the SMILES notation for N-[(1S,2R,6R,7S)-3,5-dioxo-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]decan-4-yl]-5-methyl-4-phenylthiophene-3-carboxamide?
The canonical SMILES for N-[(1S,2R,6R,7S)-3,5-dioxo-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]decan-4-yl]-5-methyl-4-phenylthiophene-3-carboxamide is CC(C)=C1[C@H]2CC[C@H]1[C@H]1C(=O)N(NC(=O)c3csc(C)c3-c3ccccc3)C(=O)[C@@H]12.
What is the InChIKey of N-[(1S,2R,6R,7S)-3,5-dioxo-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]decan-4-yl]-5-methyl-4-phenylthiophene-3-carboxamide?
The InChIKey is LLLYMPPEYHTDBV-IMAQQZIHSA-N. The full InChI is InChI=1S/C24H24N2O3S/c1-12(2)18-15-9-10-16(18)21-20(15)23(28)26(24(21)29)25-22(27)17-11-30-13(3)19(17)14-7-5-4-6-8-14/h4-8,11,15-16,20-21H,9-10H2,1-3H3,(H,25,27)/t15-,16-,20-,21-/m1/s1.
What are the key properties of N-[(1S,2R,6R,7S)-3,5-dioxo-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]decan-4-yl]-5-methyl-4-phenylthiophene-3-carboxamide?
N-[(1S,2R,6R,7S)-3,5-dioxo-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]decan-4-yl]-5-methyl-4-phenylthiophene-3-carboxamide has a molecular weight of 420.53 g/mol, XLogP of 4.35, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R,6R,7S)-3,5-dioxo-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]decan-4-yl]-5-methyl-4-phenylthiophene-3-carboxamide is sourced from PubChem (CID 98336947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).