(2,5-dichlorothiophen-3-yl)-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone

C10H9Cl2NO3S2 — CID 122273408

IUPAC(2,5-dichlorothiophen-3-yl)-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone
SMILESO=C(c1cc(Cl)sc1Cl)N1CC2CC1CS2(=O)=O
InChIInChI=1S/C10H9Cl2NO3S2/c11-8-2-7(9(12)17-8)10(14)13-3-6-1-5(13)4-18(6,15)16/h2,5-6H,1,3-4H2
InChIKeyCYTBSKYWCBXRFA-UHFFFAOYSA-N
MW326.23 g/mol
LogP2.07
Rot. Bonds1

About (2,5-dichlorothiophen-3-yl)-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone

(2,5-dichlorothiophen-3-yl)-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone (PubChem CID 122273408) has the molecular formula C10H9Cl2NO3S2 and a molecular weight of 326.23 g/mol. Its IUPAC name is (2,5-dichlorothiophen-3-yl)-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone.

Molecular Properties

Compound Name(2,5-dichlorothiophen-3-yl)-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone
PubChem CID122273408
Molecular FormulaC10H9Cl2NO3S2
Molecular Weight326.23 g/mol
Exact Mass324.94
IUPAC Name(2,5-dichlorothiophen-3-yl)-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone
SMILESO=C(c1cc(Cl)sc1Cl)N1CC2CC1CS2(=O)=O
InChIInChI=1S/C10H9Cl2NO3S2/c11-8-2-7(9(12)17-8)10(14)13-3-6-1-5(13)4-18(6,15)16/h2,5-6H,1,3-4H2
InChIKeyCYTBSKYWCBXRFA-UHFFFAOYSA-N
XLogP2.07
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.23
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2,5-dichlorothiophen-3-yl)-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone?
The IUPAC name of (2,5-dichlorothiophen-3-yl)-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone (CID 122273408) is (2,5-dichlorothiophen-3-yl)-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone.
What is the SMILES notation for (2,5-dichlorothiophen-3-yl)-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone?
The canonical SMILES for (2,5-dichlorothiophen-3-yl)-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone is O=C(c1cc(Cl)sc1Cl)N1CC2CC1CS2(=O)=O.
What is the InChIKey of (2,5-dichlorothiophen-3-yl)-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone?
The InChIKey is CYTBSKYWCBXRFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9Cl2NO3S2/c11-8-2-7(9(12)17-8)10(14)13-3-6-1-5(13)4-18(6,15)16/h2,5-6H,1,3-4H2.
What are the key properties of (2,5-dichlorothiophen-3-yl)-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone?
(2,5-dichlorothiophen-3-yl)-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone has a molecular weight of 326.23 g/mol, XLogP of 2.07, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dichlorothiophen-3-yl)-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone is sourced from PubChem (CID 122273408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).