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

C18H20N2O3S — CID 98221427

IUPACN-[3-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propyl]-5-methylthiophene-2-carboxamide
SMILESCc1ccc(C(=O)NCCCN2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C2)s1
InChIInChI=1S/C18H20N2O3S/c1-10-3-6-13(24-10)16(21)19-7-2-8-20-17(22)14-11-4-5-12(9-11)15(14)18(20)23/h3-6,11-12,14-15H,2,7-9H2,1H3,(H,19,21)/t11-,12-,14-,15+/m0/s1
InChIKeyVATWSURBPRAJTN-NZBPQXDJSA-N
MW344.44 g/mol
LogP1.98
Rot. Bonds5

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

N-[3-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propyl]-5-methylthiophene-2-carboxamide (PubChem CID 98221427) has the molecular formula C18H20N2O3S and a molecular weight of 344.44 g/mol. Its IUPAC name is N-[3-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propyl]-5-methylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-[3-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propyl]-5-methylthiophene-2-carboxamide
PubChem CID98221427
Molecular FormulaC18H20N2O3S
Molecular Weight344.44 g/mol
Exact Mass344.12
IUPAC NameN-[3-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propyl]-5-methylthiophene-2-carboxamide
SMILESCc1ccc(C(=O)NCCCN2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C2)s1
InChIInChI=1S/C18H20N2O3S/c1-10-3-6-13(24-10)16(21)19-7-2-8-20-17(22)14-11-4-5-12(9-11)15(14)18(20)23/h3-6,11-12,14-15H,2,7-9H2,1H3,(H,19,21)/t11-,12-,14-,15+/m0/s1
InChIKeyVATWSURBPRAJTN-NZBPQXDJSA-N
XLogP1.98
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[3-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propyl]-5-methylthiophene-2-carboxamide?
The IUPAC name of N-[3-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propyl]-5-methylthiophene-2-carboxamide (CID 98221427) is N-[3-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propyl]-5-methylthiophene-2-carboxamide.
What is the SMILES notation for N-[3-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propyl]-5-methylthiophene-2-carboxamide?
The canonical SMILES for N-[3-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propyl]-5-methylthiophene-2-carboxamide is Cc1ccc(C(=O)NCCCN2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C2)s1.
What is the InChIKey of N-[3-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propyl]-5-methylthiophene-2-carboxamide?
The InChIKey is VATWSURBPRAJTN-NZBPQXDJSA-N. The full InChI is InChI=1S/C18H20N2O3S/c1-10-3-6-13(24-10)16(21)19-7-2-8-20-17(22)14-11-4-5-12(9-11)15(14)18(20)23/h3-6,11-12,14-15H,2,7-9H2,1H3,(H,19,21)/t11-,12-,14-,15+/m0/s1.
What are the key properties of N-[3-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propyl]-5-methylthiophene-2-carboxamide?
N-[3-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propyl]-5-methylthiophene-2-carboxamide has a molecular weight of 344.44 g/mol, XLogP of 1.98, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propyl]-5-methylthiophene-2-carboxamide is sourced from PubChem (CID 98221427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).