2-[2-(2-amino-2-oxoethyl)sulfanyl-6-oxo-1H-pyrimidin-4-yl]-N-(thiophen-2-ylmethyl)acetamide

C13H14N4O3S2 — CID 136617175

IUPAC2-[2-(2-amino-2-oxoethyl)sulfanyl-6-oxo-1H-pyrimidin-4-yl]-N-(thiophen-2-ylmethyl)acetamide
SMILESNC(=O)CSc1nc(CC(=O)NCc2cccs2)cc(=O)[nH]1
InChIInChI=1S/C13H14N4O3S2/c14-10(18)7-22-13-16-8(5-12(20)17-13)4-11(19)15-6-9-2-1-3-21-9/h1-3,5H,4,6-7H2,(H2,14,18)(H,15,19)(H,16,17,20)
InChIKeyDSRNSVLTABQPAI-UHFFFAOYSA-N
MW338.41 g/mol
LogP0.27
Rot. Bonds7

About 2-[2-(2-amino-2-oxoethyl)sulfanyl-6-oxo-1H-pyrimidin-4-yl]-N-(thiophen-2-ylmethyl)acetamide

2-[2-(2-amino-2-oxoethyl)sulfanyl-6-oxo-1H-pyrimidin-4-yl]-N-(thiophen-2-ylmethyl)acetamide (PubChem CID 136617175) has the molecular formula C13H14N4O3S2 and a molecular weight of 338.41 g/mol. Its IUPAC name is 2-[2-(2-amino-2-oxoethyl)sulfanyl-6-oxo-1H-pyrimidin-4-yl]-N-(thiophen-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[2-(2-amino-2-oxoethyl)sulfanyl-6-oxo-1H-pyrimidin-4-yl]-N-(thiophen-2-ylmethyl)acetamide
PubChem CID136617175
Molecular FormulaC13H14N4O3S2
Molecular Weight338.41 g/mol
Exact Mass338.05
IUPAC Name2-[2-(2-amino-2-oxoethyl)sulfanyl-6-oxo-1H-pyrimidin-4-yl]-N-(thiophen-2-ylmethyl)acetamide
SMILESNC(=O)CSc1nc(CC(=O)NCc2cccs2)cc(=O)[nH]1
InChIInChI=1S/C13H14N4O3S2/c14-10(18)7-22-13-16-8(5-12(20)17-13)4-11(19)15-6-9-2-1-3-21-9/h1-3,5H,4,6-7H2,(H2,14,18)(H,15,19)(H,16,17,20)
InChIKeyDSRNSVLTABQPAI-UHFFFAOYSA-N
XLogP0.27
TPSA117.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 50.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 136617204
2-[2-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 136617180
2-[(5,6-difluoro-1H-benzimidazol-2-yl)sulfanyl]-N-(thiophen-2-ylmethyl)acetamide
CID 34375365
ethyl 2-[[2-[[4-[2-(benzylamino)-2-oxoethyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetyl]amino]acetate
CID 136617162
2-[2-[2-(benzylamino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]-N-methylacetamide
CID 136616962
methyl 2-[6-oxo-2-[2-oxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]ethyl]sulfanyl-1H-pyrimidin-4-yl]acetate
CID 135780673
2-thiophen-2-yl-N-(thiophen-2-ylmethyl)acetamide
CID 1245174
N-benzyl-2-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetamide
CID 136617120
2-[2-[(3-chlorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-(pyridin-4-ylmethyl)acetamide
CID 136615978
methyl 4-[[2-[[4-[2-(benzylamino)-2-oxoethyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetyl]amino]benzoate
CID 136617125
2-[[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide
CID 102630549
N-[(3-methoxyphenyl)methyl]-2-[2-[(3-methoxyphenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide
CID 136615935

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-amino-2-oxoethyl)sulfanyl-6-oxo-1H-pyrimidin-4-yl]-N-(thiophen-2-ylmethyl)acetamide?
The IUPAC name of 2-[2-(2-amino-2-oxoethyl)sulfanyl-6-oxo-1H-pyrimidin-4-yl]-N-(thiophen-2-ylmethyl)acetamide (CID 136617175) is 2-[2-(2-amino-2-oxoethyl)sulfanyl-6-oxo-1H-pyrimidin-4-yl]-N-(thiophen-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[2-(2-amino-2-oxoethyl)sulfanyl-6-oxo-1H-pyrimidin-4-yl]-N-(thiophen-2-ylmethyl)acetamide?
The canonical SMILES for 2-[2-(2-amino-2-oxoethyl)sulfanyl-6-oxo-1H-pyrimidin-4-yl]-N-(thiophen-2-ylmethyl)acetamide is NC(=O)CSc1nc(CC(=O)NCc2cccs2)cc(=O)[nH]1.
What is the InChIKey of 2-[2-(2-amino-2-oxoethyl)sulfanyl-6-oxo-1H-pyrimidin-4-yl]-N-(thiophen-2-ylmethyl)acetamide?
The InChIKey is DSRNSVLTABQPAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O3S2/c14-10(18)7-22-13-16-8(5-12(20)17-13)4-11(19)15-6-9-2-1-3-21-9/h1-3,5H,4,6-7H2,(H2,14,18)(H,15,19)(H,16,17,20).
What are the key properties of 2-[2-(2-amino-2-oxoethyl)sulfanyl-6-oxo-1H-pyrimidin-4-yl]-N-(thiophen-2-ylmethyl)acetamide?
2-[2-(2-amino-2-oxoethyl)sulfanyl-6-oxo-1H-pyrimidin-4-yl]-N-(thiophen-2-ylmethyl)acetamide has a molecular weight of 338.41 g/mol, XLogP of 0.27, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-amino-2-oxoethyl)sulfanyl-6-oxo-1H-pyrimidin-4-yl]-N-(thiophen-2-ylmethyl)acetamide is sourced from PubChem (CID 136617175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).