[5-(azidomethyl)thiophen-2-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone

C10H12N4O3S2 — CID 134162964

IUPAC[5-(azidomethyl)thiophen-2-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
SMILES[N-]=[N+]=NCc1ccc(C(=O)N2CCS(=O)(=O)CC2)s1
InChIInChI=1S/C10H12N4O3S2/c11-13-12-7-8-1-2-9(18-8)10(15)14-3-5-19(16,17)6-4-14/h1-2H,3-7H2
InChIKeyDWKKYJOYHRNQBK-UHFFFAOYSA-N
MW300.37 g/mol
LogP1.43
Rot. Bonds3

About [5-(azidomethyl)thiophen-2-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone

[5-(azidomethyl)thiophen-2-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone (PubChem CID 134162964) has the molecular formula C10H12N4O3S2 and a molecular weight of 300.37 g/mol. Its IUPAC name is [5-(azidomethyl)thiophen-2-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone.

Molecular Properties

Compound Name[5-(azidomethyl)thiophen-2-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
PubChem CID134162964
Molecular FormulaC10H12N4O3S2
Molecular Weight300.37 g/mol
Exact Mass300.04
IUPAC Name[5-(azidomethyl)thiophen-2-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
SMILES[N-]=[N+]=NCc1ccc(C(=O)N2CCS(=O)(=O)CC2)s1
InChIInChI=1S/C10H12N4O3S2/c11-13-12-7-8-1-2-9(18-8)10(15)14-3-5-19(16,17)6-4-14/h1-2H,3-7H2
InChIKeyDWKKYJOYHRNQBK-UHFFFAOYSA-N
XLogP1.43
TPSA103.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.37
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

[5-(azidomethyl)thiophen-2-yl]-(4-hydroxypiperidin-1-yl)methanone
CID 134162933
[5-(azidomethyl)thiophen-2-yl]-(3,5-dimethylpiperidin-1-yl)methanone
CID 134162992
3-[5-(azidomethyl)thiophen-2-yl]propanoic acid
CID 167729397
ethyl 2-[5-(azidomethyl)thiophen-2-yl]-2-oxoacetate
CID 22120824
5-(azidomethyl)-N-(oxan-4-yl)thiophene-2-carboxamide
CID 134163076
(4-aminophenyl)-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 43581074
5-(azidomethyl)-N-[2-(4-fluorophenyl)ethyl]thiophene-2-carboxamide
CID 134163038
(5-bromo-4-methylthiophen-2-yl)-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 79964714
5-(azidomethyl)-N-[(4-chlorophenyl)methyl]thiophene-2-carboxamide
CID 134163020
(1,1-dioxo-1,4-thiazinan-4-yl)-(4-fluoro-1-benzothiophen-2-yl)methanone
CID 84583540
5-(azidomethyl)-N-(pyridin-3-ylmethyl)thiophene-2-carboxamide
CID 134162978
(1,1-dioxo-1,4-thiazinan-4-yl)-[5-[1-(3-methylbutyl)pyrrolidin-2-yl]thiophen-2-yl]methanone
CID 45249650

Frequently Asked Questions

What is the IUPAC name of [5-(azidomethyl)thiophen-2-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone?
The IUPAC name of [5-(azidomethyl)thiophen-2-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone (CID 134162964) is [5-(azidomethyl)thiophen-2-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone.
What is the SMILES notation for [5-(azidomethyl)thiophen-2-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone?
The canonical SMILES for [5-(azidomethyl)thiophen-2-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone is [N-]=[N+]=NCc1ccc(C(=O)N2CCS(=O)(=O)CC2)s1.
What is the InChIKey of [5-(azidomethyl)thiophen-2-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone?
The InChIKey is DWKKYJOYHRNQBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4O3S2/c11-13-12-7-8-1-2-9(18-8)10(15)14-3-5-19(16,17)6-4-14/h1-2H,3-7H2.
What are the key properties of [5-(azidomethyl)thiophen-2-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone?
[5-(azidomethyl)thiophen-2-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone has a molecular weight of 300.37 g/mol, XLogP of 1.43, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(azidomethyl)thiophen-2-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone is sourced from PubChem (CID 134162964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).