N-[3-[4-amino-2-oxo-1-[(2R)-thiolan-2-yl]pyrimidin-5-yl]prop-2-ynyl]butane-1-sulfonamide

C15H22N4O3S2 — CID 102476606

IUPACN-[3-[4-amino-2-oxo-1-[(2R)-thiolan-2-yl]pyrimidin-5-yl]prop-2-ynyl]butane-1-sulfonamide
SMILESCCCCS(=O)(=O)NCC#Cc1cn([C@H]2CCCS2)c(=O)nc1N
InChIInChI=1S/C15H22N4O3S2/c1-2-3-10-24(21,22)17-8-4-6-12-11-19(13-7-5-9-23-13)15(20)18-14(12)16/h11,13,17H,2-3,5,7-10H2,1H3,(H2,16,18,20)/t13-/m1/s1
InChIKeyJMYMYPQQRACYCY-CYBMUJFWSA-N
MW370.50 g/mol
LogP0.92
Rot. Bonds6

About N-[3-[4-amino-2-oxo-1-[(2R)-thiolan-2-yl]pyrimidin-5-yl]prop-2-ynyl]butane-1-sulfonamide

N-[3-[4-amino-2-oxo-1-[(2R)-thiolan-2-yl]pyrimidin-5-yl]prop-2-ynyl]butane-1-sulfonamide (PubChem CID 102476606) has the molecular formula C15H22N4O3S2 and a molecular weight of 370.50 g/mol. Its IUPAC name is N-[3-[4-amino-2-oxo-1-[(2R)-thiolan-2-yl]pyrimidin-5-yl]prop-2-ynyl]butane-1-sulfonamide.

Molecular Properties

Compound NameN-[3-[4-amino-2-oxo-1-[(2R)-thiolan-2-yl]pyrimidin-5-yl]prop-2-ynyl]butane-1-sulfonamide
PubChem CID102476606
Molecular FormulaC15H22N4O3S2
Molecular Weight370.50 g/mol
Exact Mass370.11
IUPAC NameN-[3-[4-amino-2-oxo-1-[(2R)-thiolan-2-yl]pyrimidin-5-yl]prop-2-ynyl]butane-1-sulfonamide
SMILESCCCCS(=O)(=O)NCC#Cc1cn([C@H]2CCCS2)c(=O)nc1N
InChIInChI=1S/C15H22N4O3S2/c1-2-3-10-24(21,22)17-8-4-6-12-11-19(13-7-5-9-23-13)15(20)18-14(12)16/h11,13,17H,2-3,5,7-10H2,1H3,(H2,16,18,20)/t13-/m1/s1
InChIKeyJMYMYPQQRACYCY-CYBMUJFWSA-N
XLogP0.92
TPSA107.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.50
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-amino-2-oxo-1-[(2R)-thiolan-2-yl]pyrimidin-5-yl]prop-2-ynyl]butane-1-sulfonamide?
The IUPAC name of N-[3-[4-amino-2-oxo-1-[(2R)-thiolan-2-yl]pyrimidin-5-yl]prop-2-ynyl]butane-1-sulfonamide (CID 102476606) is N-[3-[4-amino-2-oxo-1-[(2R)-thiolan-2-yl]pyrimidin-5-yl]prop-2-ynyl]butane-1-sulfonamide.
What is the SMILES notation for N-[3-[4-amino-2-oxo-1-[(2R)-thiolan-2-yl]pyrimidin-5-yl]prop-2-ynyl]butane-1-sulfonamide?
The canonical SMILES for N-[3-[4-amino-2-oxo-1-[(2R)-thiolan-2-yl]pyrimidin-5-yl]prop-2-ynyl]butane-1-sulfonamide is CCCCS(=O)(=O)NCC#Cc1cn([C@H]2CCCS2)c(=O)nc1N.
What is the InChIKey of N-[3-[4-amino-2-oxo-1-[(2R)-thiolan-2-yl]pyrimidin-5-yl]prop-2-ynyl]butane-1-sulfonamide?
The InChIKey is JMYMYPQQRACYCY-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H22N4O3S2/c1-2-3-10-24(21,22)17-8-4-6-12-11-19(13-7-5-9-23-13)15(20)18-14(12)16/h11,13,17H,2-3,5,7-10H2,1H3,(H2,16,18,20)/t13-/m1/s1.
What are the key properties of N-[3-[4-amino-2-oxo-1-[(2R)-thiolan-2-yl]pyrimidin-5-yl]prop-2-ynyl]butane-1-sulfonamide?
N-[3-[4-amino-2-oxo-1-[(2R)-thiolan-2-yl]pyrimidin-5-yl]prop-2-ynyl]butane-1-sulfonamide has a molecular weight of 370.50 g/mol, XLogP of 0.92, 6 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-[(2R)-thiolan-2-yl]pyrimidin-5-yl]prop-2-ynyl]butane-1-sulfonamide is sourced from PubChem (CID 102476606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).