2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide

C10H14N4O4S2 — CID 136674382

IUPAC2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
SMILESNc1cc(=O)[nH]c(SCC(=O)N[C@H]2CCS(=O)(=O)C2)n1
InChIInChI=1S/C10H14N4O4S2/c11-7-3-8(15)14-10(13-7)19-4-9(16)12-6-1-2-20(17,18)5-6/h3,6H,1-2,4-5H2,(H,12,16)(H3,11,13,14,15)/t6-/m0/s1
InChIKeyUEDHZSSMUUCBTQ-LURJTMIESA-N
MW318.38 g/mol
LogP-1.25
Rot. Bonds4

About 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide

2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide (PubChem CID 136674382) has the molecular formula C10H14N4O4S2 and a molecular weight of 318.38 g/mol. Its IUPAC name is 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide.

Molecular Properties

Compound Name2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
PubChem CID136674382
Molecular FormulaC10H14N4O4S2
Molecular Weight318.38 g/mol
Exact Mass318.05
IUPAC Name2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
SMILESNc1cc(=O)[nH]c(SCC(=O)N[C@H]2CCS(=O)(=O)C2)n1
InChIInChI=1S/C10H14N4O4S2/c11-7-3-8(15)14-10(13-7)19-4-9(16)12-6-1-2-20(17,18)5-6/h3,6H,1-2,4-5H2,(H,12,16)(H3,11,13,14,15)/t6-/m0/s1
InChIKeyUEDHZSSMUUCBTQ-LURJTMIESA-N
XLogP-1.25
TPSA135.01 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 5-1.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]acetamide
CID 135649546
N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]acetamide
CID 135938673
2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[(2R)-butan-2-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 135599219
2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]acetamide
CID 137097505
2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 135560655
2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2,3,4,5,6-pentabromophenyl)acetamide
CID 135460097
N-(1,1-dioxothian-4-yl)-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetamide
CID 91783867
N-cyclopentyl-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide
CID 135561678
N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 9376761
N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2549273
N-[[(3R)-1,1-dioxothiolan-3-yl]carbamoyl]-2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]acetamide
CID 41153324
N-[(3R)-1,1-dioxothiolan-3-yl]-2-quinolin-2-ylsulfanylacetamide
CID 40551032

Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide?
The IUPAC name of 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide (CID 136674382) is 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide.
What is the SMILES notation for 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide?
The canonical SMILES for 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide is Nc1cc(=O)[nH]c(SCC(=O)N[C@H]2CCS(=O)(=O)C2)n1.
What is the InChIKey of 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide?
The InChIKey is UEDHZSSMUUCBTQ-LURJTMIESA-N. The full InChI is InChI=1S/C10H14N4O4S2/c11-7-3-8(15)14-10(13-7)19-4-9(16)12-6-1-2-20(17,18)5-6/h3,6H,1-2,4-5H2,(H,12,16)(H3,11,13,14,15)/t6-/m0/s1.
What are the key properties of 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide?
2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide has a molecular weight of 318.38 g/mol, XLogP of -1.25, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide is sourced from PubChem (CID 136674382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).