N-[3-[4-amino-2-oxo-1-[(2S)-thiolan-2-yl]pyrimidin-5-yl]prop-2-ynyl]ethenesulfonamide

C13H16N4O3S2 — CID 102449275

IUPACN-[3-[4-amino-2-oxo-1-[(2S)-thiolan-2-yl]pyrimidin-5-yl]prop-2-ynyl]ethenesulfonamide
SMILESC=CS(=O)(=O)NCC#Cc1cn([C@@H]2CCCS2)c(=O)nc1N
InChIInChI=1S/C13H16N4O3S2/c1-2-22(19,20)15-7-3-5-10-9-17(11-6-4-8-21-11)13(18)16-12(10)14/h2,9,11,15H,1,4,6-8H2,(H2,14,16,18)/t11-/m0/s1
InChIKeySYMNKDMRKWYEOF-NSHDSACASA-N
MW340.43 g/mol
LogP0.27
Rot. Bonds4

About N-[3-[4-amino-2-oxo-1-[(2S)-thiolan-2-yl]pyrimidin-5-yl]prop-2-ynyl]ethenesulfonamide

N-[3-[4-amino-2-oxo-1-[(2S)-thiolan-2-yl]pyrimidin-5-yl]prop-2-ynyl]ethenesulfonamide (PubChem CID 102449275) has the molecular formula C13H16N4O3S2 and a molecular weight of 340.43 g/mol. Its IUPAC name is N-[3-[4-amino-2-oxo-1-[(2S)-thiolan-2-yl]pyrimidin-5-yl]prop-2-ynyl]ethenesulfonamide.

Molecular Properties

Compound NameN-[3-[4-amino-2-oxo-1-[(2S)-thiolan-2-yl]pyrimidin-5-yl]prop-2-ynyl]ethenesulfonamide
PubChem CID102449275
Molecular FormulaC13H16N4O3S2
Molecular Weight340.43 g/mol
Exact Mass340.07
IUPAC NameN-[3-[4-amino-2-oxo-1-[(2S)-thiolan-2-yl]pyrimidin-5-yl]prop-2-ynyl]ethenesulfonamide
SMILESC=CS(=O)(=O)NCC#Cc1cn([C@@H]2CCCS2)c(=O)nc1N
InChIInChI=1S/C13H16N4O3S2/c1-2-22(19,20)15-7-3-5-10-9-17(11-6-4-8-21-11)13(18)16-12(10)14/h2,9,11,15H,1,4,6-8H2,(H2,14,16,18)/t11-/m0/s1
InChIKeySYMNKDMRKWYEOF-NSHDSACASA-N
XLogP0.27
TPSA107.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.43
LogP ≤ 50.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[3-[4-amino-2-oxo-1-[(2S)-thiolan-2-yl]pyrimidin-5-yl]prop-2-ynyl]ethenesulfonamide with MolForge

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Related Compounds

N-[3-[4-amino-2-oxo-1-[(2R)-thiolan-2-yl]pyrimidin-5-yl]prop-2-ynyl]butane-1-sulfonamide
CID 102476606
N-[3-[4-amino-2-oxo-1-[(2S)-thiolan-2-yl]pyrimidin-5-yl]prop-2-ynyl]oxolane-3-sulfonamide
CID 102449271
N-[3-[4-amino-2-oxo-1-[(2S)-thiolan-2-yl]pyrimidin-5-yl]prop-2-ynyl]morpholine-4-sulfonamide
CID 102476609
4-amino-5-(3-imidazol-1-ylprop-1-ynyl)-1-[(2R)-thiolan-2-yl]pyrimidin-2-one
CID 102190944
4-amino-5-[3-(2-cyclohexylbenzimidazol-1-yl)prop-1-ynyl]-1-[(2R)-thiolan-2-yl]pyrimidin-2-one
CID 102190954
N-[3-[4-amino-1-[(2S)-3,3-bis(hydroxymethyl)thietan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynyl]cyclopropanesulfonamide
CID 102293217
N-[3-[4-amino-1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynyl]-2,2,2-trifluoroacetamide
CID 14630106
2-[4-amino-5-[3-(cyclopropylsulfonylamino)prop-1-ynyl]-2-oxopyrimidin-1-yl]acetic acid;N,N-diethylethanamine
CID 24950574
4-amino-5-(3-aminoprop-1-ynyl)-1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 54143614
4-acetyl-N-[3-[4-amino-1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynyl]benzamide
CID 121487041
4-amino-5-(3-aminoprop-1-ynyl)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 56612070
N-[3-[4-amino-1-[(2R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynyl]-2,2,2-trifluoroacetamide
CID 87338372

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-amino-2-oxo-1-[(2S)-thiolan-2-yl]pyrimidin-5-yl]prop-2-ynyl]ethenesulfonamide?
The IUPAC name of N-[3-[4-amino-2-oxo-1-[(2S)-thiolan-2-yl]pyrimidin-5-yl]prop-2-ynyl]ethenesulfonamide (CID 102449275) is N-[3-[4-amino-2-oxo-1-[(2S)-thiolan-2-yl]pyrimidin-5-yl]prop-2-ynyl]ethenesulfonamide.
What is the SMILES notation for N-[3-[4-amino-2-oxo-1-[(2S)-thiolan-2-yl]pyrimidin-5-yl]prop-2-ynyl]ethenesulfonamide?
The canonical SMILES for N-[3-[4-amino-2-oxo-1-[(2S)-thiolan-2-yl]pyrimidin-5-yl]prop-2-ynyl]ethenesulfonamide is C=CS(=O)(=O)NCC#Cc1cn([C@@H]2CCCS2)c(=O)nc1N.
What is the InChIKey of N-[3-[4-amino-2-oxo-1-[(2S)-thiolan-2-yl]pyrimidin-5-yl]prop-2-ynyl]ethenesulfonamide?
The InChIKey is SYMNKDMRKWYEOF-NSHDSACASA-N. The full InChI is InChI=1S/C13H16N4O3S2/c1-2-22(19,20)15-7-3-5-10-9-17(11-6-4-8-21-11)13(18)16-12(10)14/h2,9,11,15H,1,4,6-8H2,(H2,14,16,18)/t11-/m0/s1.
What are the key properties of N-[3-[4-amino-2-oxo-1-[(2S)-thiolan-2-yl]pyrimidin-5-yl]prop-2-ynyl]ethenesulfonamide?
N-[3-[4-amino-2-oxo-1-[(2S)-thiolan-2-yl]pyrimidin-5-yl]prop-2-ynyl]ethenesulfonamide has a molecular weight of 340.43 g/mol, XLogP of 0.27, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-amino-2-oxo-1-[(2S)-thiolan-2-yl]pyrimidin-5-yl]prop-2-ynyl]ethenesulfonamide is sourced from PubChem (CID 102449275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).