N-butyl-5-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]thiophene-2-carboxamide

C18H23NO3S — CID 23392593

IUPACN-butyl-5-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]thiophene-2-carboxamide
SMILESC=C1CC2COC(=O)C2(Cc2ccc(C(=O)NCCCC)s2)C1
InChIInChI=1S/C18H23NO3S/c1-3-4-7-19-16(20)15-6-5-14(23-15)10-18-9-12(2)8-13(18)11-22-17(18)21/h5-6,13H,2-4,7-11H2,1H3,(H,19,20)
InChIKeyZRMOJWLETNEJQT-UHFFFAOYSA-N
MW333.45 g/mol
LogP3.33
Rot. Bonds6

About N-butyl-5-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]thiophene-2-carboxamide

N-butyl-5-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]thiophene-2-carboxamide (PubChem CID 23392593) has the molecular formula C18H23NO3S and a molecular weight of 333.45 g/mol. Its IUPAC name is N-butyl-5-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-butyl-5-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]thiophene-2-carboxamide
PubChem CID23392593
Molecular FormulaC18H23NO3S
Molecular Weight333.45 g/mol
Exact Mass333.14
IUPAC NameN-butyl-5-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]thiophene-2-carboxamide
SMILESC=C1CC2COC(=O)C2(Cc2ccc(C(=O)NCCCC)s2)C1
InChIInChI=1S/C18H23NO3S/c1-3-4-7-19-16(20)15-6-5-14(23-15)10-18-9-12(2)8-13(18)11-22-17(18)21/h5-6,13H,2-4,7-11H2,1H3,(H,19,20)
InChIKeyZRMOJWLETNEJQT-UHFFFAOYSA-N
XLogP3.33
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.45
LogP ≤ 53.33
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'}

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Frequently Asked Questions

What is the IUPAC name of N-butyl-5-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]thiophene-2-carboxamide?
The IUPAC name of N-butyl-5-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]thiophene-2-carboxamide (CID 23392593) is N-butyl-5-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]thiophene-2-carboxamide.
What is the SMILES notation for N-butyl-5-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]thiophene-2-carboxamide?
The canonical SMILES for N-butyl-5-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]thiophene-2-carboxamide is C=C1CC2COC(=O)C2(Cc2ccc(C(=O)NCCCC)s2)C1.
What is the InChIKey of N-butyl-5-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]thiophene-2-carboxamide?
The InChIKey is ZRMOJWLETNEJQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO3S/c1-3-4-7-19-16(20)15-6-5-14(23-15)10-18-9-12(2)8-13(18)11-22-17(18)21/h5-6,13H,2-4,7-11H2,1H3,(H,19,20).
What are the key properties of N-butyl-5-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]thiophene-2-carboxamide?
N-butyl-5-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]thiophene-2-carboxamide has a molecular weight of 333.45 g/mol, XLogP of 3.33, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-5-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]thiophene-2-carboxamide is sourced from PubChem (CID 23392593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).