N-[2-(cyclohexen-1-yl)ethyl]-5,5-dioxo-4,6-dihydrothieno[3,4-b]thiophene-2-carboxamide

C15H19NO3S2 — CID 3240940

IUPACN-[2-(cyclohexen-1-yl)ethyl]-5,5-dioxo-4,6-dihydrothieno[3,4-b]thiophene-2-carboxamide
SMILESO=C(NCCC1=CCCCC1)c1cc2c(s1)CS(=O)(=O)C2
InChIInChI=1S/C15H19NO3S2/c17-15(16-7-6-11-4-2-1-3-5-11)13-8-12-9-21(18,19)10-14(12)20-13/h4,8H,1-3,5-7,9-10H2,(H,16,17)
InChIKeyYXZZDXHBBADLKA-UHFFFAOYSA-N
MW325.46 g/mol
LogP2.80
Rot. Bonds4

About N-[2-(cyclohexen-1-yl)ethyl]-5,5-dioxo-4,6-dihydrothieno[3,4-b]thiophene-2-carboxamide

N-[2-(cyclohexen-1-yl)ethyl]-5,5-dioxo-4,6-dihydrothieno[3,4-b]thiophene-2-carboxamide (PubChem CID 3240940) has the molecular formula C15H19NO3S2 and a molecular weight of 325.46 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-5,5-dioxo-4,6-dihydrothieno[3,4-b]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-5,5-dioxo-4,6-dihydrothieno[3,4-b]thiophene-2-carboxamide
PubChem CID3240940
Molecular FormulaC15H19NO3S2
Molecular Weight325.46 g/mol
Exact Mass325.08
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-5,5-dioxo-4,6-dihydrothieno[3,4-b]thiophene-2-carboxamide
SMILESO=C(NCCC1=CCCCC1)c1cc2c(s1)CS(=O)(=O)C2
InChIInChI=1S/C15H19NO3S2/c17-15(16-7-6-11-4-2-1-3-5-11)13-8-12-9-21(18,19)10-14(12)20-13/h4,8H,1-3,5-7,9-10H2,(H,16,17)
InChIKeyYXZZDXHBBADLKA-UHFFFAOYSA-N
XLogP2.80
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.46
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-5,5-dioxo-4,6-dihydrothieno[3,4-b]thiophene-2-carboxamide?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-5,5-dioxo-4,6-dihydrothieno[3,4-b]thiophene-2-carboxamide (CID 3240940) is N-[2-(cyclohexen-1-yl)ethyl]-5,5-dioxo-4,6-dihydrothieno[3,4-b]thiophene-2-carboxamide.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-5,5-dioxo-4,6-dihydrothieno[3,4-b]thiophene-2-carboxamide?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-5,5-dioxo-4,6-dihydrothieno[3,4-b]thiophene-2-carboxamide is O=C(NCCC1=CCCCC1)c1cc2c(s1)CS(=O)(=O)C2.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-5,5-dioxo-4,6-dihydrothieno[3,4-b]thiophene-2-carboxamide?
The InChIKey is YXZZDXHBBADLKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3S2/c17-15(16-7-6-11-4-2-1-3-5-11)13-8-12-9-21(18,19)10-14(12)20-13/h4,8H,1-3,5-7,9-10H2,(H,16,17).
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-5,5-dioxo-4,6-dihydrothieno[3,4-b]thiophene-2-carboxamide?
N-[2-(cyclohexen-1-yl)ethyl]-5,5-dioxo-4,6-dihydrothieno[3,4-b]thiophene-2-carboxamide has a molecular weight of 325.46 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexen-1-yl)ethyl]-5,5-dioxo-4,6-dihydrothieno[3,4-b]thiophene-2-carboxamide is sourced from PubChem (CID 3240940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).