N-(2-oxothiolan-3-yl)-1-(thiophene-2-carbonyl)azetidine-3-carboxamide

C13H14N2O3S2 — CID 52992954

IUPACN-(2-oxothiolan-3-yl)-1-(thiophene-2-carbonyl)azetidine-3-carboxamide
SMILESO=C(NC1CCSC1=O)C1CN(C(=O)c2cccs2)C1
InChIInChI=1S/C13H14N2O3S2/c16-11(14-9-3-5-20-13(9)18)8-6-15(7-8)12(17)10-2-1-4-19-10/h1-2,4,8-9H,3,5-7H2,(H,14,16)
InChIKeyQHNSYHJGFXROBU-UHFFFAOYSA-N
MW310.40 g/mol
LogP0.97
Rot. Bonds3

About N-(2-oxothiolan-3-yl)-1-(thiophene-2-carbonyl)azetidine-3-carboxamide

N-(2-oxothiolan-3-yl)-1-(thiophene-2-carbonyl)azetidine-3-carboxamide (PubChem CID 52992954) has the molecular formula C13H14N2O3S2 and a molecular weight of 310.40 g/mol. Its IUPAC name is N-(2-oxothiolan-3-yl)-1-(thiophene-2-carbonyl)azetidine-3-carboxamide.

Molecular Properties

Compound NameN-(2-oxothiolan-3-yl)-1-(thiophene-2-carbonyl)azetidine-3-carboxamide
PubChem CID52992954
Molecular FormulaC13H14N2O3S2
Molecular Weight310.40 g/mol
Exact Mass310.04
IUPAC NameN-(2-oxothiolan-3-yl)-1-(thiophene-2-carbonyl)azetidine-3-carboxamide
SMILESO=C(NC1CCSC1=O)C1CN(C(=O)c2cccs2)C1
InChIInChI=1S/C13H14N2O3S2/c16-11(14-9-3-5-20-13(9)18)8-6-15(7-8)12(17)10-2-1-4-19-10/h1-2,4,8-9H,3,5-7H2,(H,14,16)
InChIKeyQHNSYHJGFXROBU-UHFFFAOYSA-N
XLogP0.97
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-cyclododecyl-1-(thiophene-2-carbonyl)azetidine-3-carboxamide
CID 90511039
1-(1H-indole-3-carbonyl)-N-(2-oxothiolan-3-yl)azetidine-3-carboxamide
CID 90511905
1-(thiophene-2-carbonyl)-N-(2,2,2-trifluoroethyl)azetidine-3-carboxamide
CID 90511244
1-(thiophene-2-carbonyl)-N-(thiophen-2-ylmethyl)azetidine-3-carboxamide
CID 90511056
S-[(2R)-1-oxo-1-[[(3R)-2-oxothiolan-3-yl]amino]propan-2-yl] thiophene-2-carbothioate
CID 76968388
N-[1-(thiophene-2-carbonyl)piperidin-4-yl]cyclopropanecarboxamide
CID 46446282
N-benzyl-1-(thiophene-2-carbonyl)azetidine-3-carboxamide
CID 90511042
N-(2-methylphenyl)-1-(thiophene-2-carbonyl)azetidine-3-carboxamide
CID 90511075
piperidin-1-yl-[1-(thiophene-2-carbonyl)azetidin-3-yl]methanone
CID 90510983
(3R)-1-(4-fluorobenzoyl)-N-[(3R)-2-oxothiolan-3-yl]piperidine-3-carboxamide
CID 94858015
[(3aS,6aR)-2-propan-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-thiophen-2-ylmethanone
CID 97457824
(3S)-N-[(1S,2R)-2-methylcyclohexyl]-1-(thiophene-2-carbonyl)piperidine-3-carboxamide
CID 124743109

Frequently Asked Questions

What is the IUPAC name of N-(2-oxothiolan-3-yl)-1-(thiophene-2-carbonyl)azetidine-3-carboxamide?
The IUPAC name of N-(2-oxothiolan-3-yl)-1-(thiophene-2-carbonyl)azetidine-3-carboxamide (CID 52992954) is N-(2-oxothiolan-3-yl)-1-(thiophene-2-carbonyl)azetidine-3-carboxamide.
What is the SMILES notation for N-(2-oxothiolan-3-yl)-1-(thiophene-2-carbonyl)azetidine-3-carboxamide?
The canonical SMILES for N-(2-oxothiolan-3-yl)-1-(thiophene-2-carbonyl)azetidine-3-carboxamide is O=C(NC1CCSC1=O)C1CN(C(=O)c2cccs2)C1.
What is the InChIKey of N-(2-oxothiolan-3-yl)-1-(thiophene-2-carbonyl)azetidine-3-carboxamide?
The InChIKey is QHNSYHJGFXROBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3S2/c16-11(14-9-3-5-20-13(9)18)8-6-15(7-8)12(17)10-2-1-4-19-10/h1-2,4,8-9H,3,5-7H2,(H,14,16).
What are the key properties of N-(2-oxothiolan-3-yl)-1-(thiophene-2-carbonyl)azetidine-3-carboxamide?
N-(2-oxothiolan-3-yl)-1-(thiophene-2-carbonyl)azetidine-3-carboxamide has a molecular weight of 310.40 g/mol, XLogP of 0.97, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-oxothiolan-3-yl)-1-(thiophene-2-carbonyl)azetidine-3-carboxamide is sourced from PubChem (CID 52992954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).