5,5-dioxo-N-(3-propylsulfanylpropyl)-4,6-dihydrothieno[3,4-b]thiophene-2-carboxamide

C13H19NO3S3 — CID 3237887

IUPAC5,5-dioxo-N-(3-propylsulfanylpropyl)-4,6-dihydrothieno[3,4-b]thiophene-2-carboxamide
SMILESCCCSCCCNC(=O)c1cc2c(s1)CS(=O)(=O)C2
InChIInChI=1S/C13H19NO3S3/c1-2-5-18-6-3-4-14-13(15)11-7-10-8-20(16,17)9-12(10)19-11/h7H,2-6,8-9H2,1H3,(H,14,15)
InChIKeyDMPJNIVVRVDMNQ-UHFFFAOYSA-N
MW333.50 g/mol
LogP2.44
Rot. Bonds7

About 5,5-dioxo-N-(3-propylsulfanylpropyl)-4,6-dihydrothieno[3,4-b]thiophene-2-carboxamide

5,5-dioxo-N-(3-propylsulfanylpropyl)-4,6-dihydrothieno[3,4-b]thiophene-2-carboxamide (PubChem CID 3237887) has the molecular formula C13H19NO3S3 and a molecular weight of 333.50 g/mol. Its IUPAC name is 5,5-dioxo-N-(3-propylsulfanylpropyl)-4,6-dihydrothieno[3,4-b]thiophene-2-carboxamide.

Molecular Properties

Compound Name5,5-dioxo-N-(3-propylsulfanylpropyl)-4,6-dihydrothieno[3,4-b]thiophene-2-carboxamide
PubChem CID3237887
Molecular FormulaC13H19NO3S3
Molecular Weight333.50 g/mol
Exact Mass333.05
IUPAC Name5,5-dioxo-N-(3-propylsulfanylpropyl)-4,6-dihydrothieno[3,4-b]thiophene-2-carboxamide
SMILESCCCSCCCNC(=O)c1cc2c(s1)CS(=O)(=O)C2
InChIInChI=1S/C13H19NO3S3/c1-2-5-18-6-3-4-14-13(15)11-7-10-8-20(16,17)9-12(10)19-11/h7H,2-6,8-9H2,1H3,(H,14,15)
InChIKeyDMPJNIVVRVDMNQ-UHFFFAOYSA-N
XLogP2.44
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.50
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,5-dioxo-N-(3-propylsulfanylpropyl)-4,6-dihydrothieno[3,4-b]thiophene-2-carboxamide?
The IUPAC name of 5,5-dioxo-N-(3-propylsulfanylpropyl)-4,6-dihydrothieno[3,4-b]thiophene-2-carboxamide (CID 3237887) is 5,5-dioxo-N-(3-propylsulfanylpropyl)-4,6-dihydrothieno[3,4-b]thiophene-2-carboxamide.
What is the SMILES notation for 5,5-dioxo-N-(3-propylsulfanylpropyl)-4,6-dihydrothieno[3,4-b]thiophene-2-carboxamide?
The canonical SMILES for 5,5-dioxo-N-(3-propylsulfanylpropyl)-4,6-dihydrothieno[3,4-b]thiophene-2-carboxamide is CCCSCCCNC(=O)c1cc2c(s1)CS(=O)(=O)C2.
What is the InChIKey of 5,5-dioxo-N-(3-propylsulfanylpropyl)-4,6-dihydrothieno[3,4-b]thiophene-2-carboxamide?
The InChIKey is DMPJNIVVRVDMNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3S3/c1-2-5-18-6-3-4-14-13(15)11-7-10-8-20(16,17)9-12(10)19-11/h7H,2-6,8-9H2,1H3,(H,14,15).
What are the key properties of 5,5-dioxo-N-(3-propylsulfanylpropyl)-4,6-dihydrothieno[3,4-b]thiophene-2-carboxamide?
5,5-dioxo-N-(3-propylsulfanylpropyl)-4,6-dihydrothieno[3,4-b]thiophene-2-carboxamide has a molecular weight of 333.50 g/mol, XLogP of 2.44, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dioxo-N-(3-propylsulfanylpropyl)-4,6-dihydrothieno[3,4-b]thiophene-2-carboxamide is sourced from PubChem (CID 3237887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).