2-[[4-acetamido-6-oxo-5-(thiophene-2-carbonylamino)-1H-pyrimidin-2-yl]sulfanyl]butanoic acid

C15H16N4O5S2 — CID 135705970

IUPAC2-[[4-acetamido-6-oxo-5-(thiophene-2-carbonylamino)-1H-pyrimidin-2-yl]sulfanyl]butanoic acid
SMILESCCC(Sc1nc(NC(C)=O)c(NC(=O)c2cccs2)c(=O)[nH]1)C(=O)O
InChIInChI=1S/C15H16N4O5S2/c1-3-8(14(23)24)26-15-18-11(16-7(2)20)10(13(22)19-15)17-12(21)9-5-4-6-25-9/h4-6,8H,3H2,1-2H3,(H,17,21)(H,23,24)(H2,16,18,19,20,22)
InChIKeySZCVBQGFMFXDDQ-UHFFFAOYSA-N
MW396.45 g/mol
LogP2.00
Rot. Bonds7

About 2-[[4-acetamido-6-oxo-5-(thiophene-2-carbonylamino)-1H-pyrimidin-2-yl]sulfanyl]butanoic acid

2-[[4-acetamido-6-oxo-5-(thiophene-2-carbonylamino)-1H-pyrimidin-2-yl]sulfanyl]butanoic acid (PubChem CID 135705970) has the molecular formula C15H16N4O5S2 and a molecular weight of 396.45 g/mol. Its IUPAC name is 2-[[4-acetamido-6-oxo-5-(thiophene-2-carbonylamino)-1H-pyrimidin-2-yl]sulfanyl]butanoic acid.

Molecular Properties

Compound Name2-[[4-acetamido-6-oxo-5-(thiophene-2-carbonylamino)-1H-pyrimidin-2-yl]sulfanyl]butanoic acid
PubChem CID135705970
Molecular FormulaC15H16N4O5S2
Molecular Weight396.45 g/mol
Exact Mass396.06
IUPAC Name2-[[4-acetamido-6-oxo-5-(thiophene-2-carbonylamino)-1H-pyrimidin-2-yl]sulfanyl]butanoic acid
SMILESCCC(Sc1nc(NC(C)=O)c(NC(=O)c2cccs2)c(=O)[nH]1)C(=O)O
InChIInChI=1S/C15H16N4O5S2/c1-3-8(14(23)24)26-15-18-11(16-7(2)20)10(13(22)19-15)17-12(21)9-5-4-6-25-9/h4-6,8H,3H2,1-2H3,(H,17,21)(H,23,24)(H2,16,18,19,20,22)
InChIKeySZCVBQGFMFXDDQ-UHFFFAOYSA-N
XLogP2.00
TPSA141.25 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 52.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 2-[[4-acetamido-6-oxo-5-(thiophene-2-carbonylamino)-1H-pyrimidin-2-yl]sulfanyl]butanoic acid with MolForge

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Related Compounds

N-[4-acetamido-2-[(2R)-butan-2-yl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]thiophene-2-carboxamide
CID 135701367
N-[4-acetamido-2-(3-methylbutylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]thiophene-2-carboxamide
CID 135701371
N-[4-acetamido-2-(cyanomethylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]thiophene-2-carboxamide
CID 135701402
N-[6-oxo-4-(propanoylamino)-2-prop-2-ynylsulfanyl-1H-pyrimidin-5-yl]thiophene-2-carboxamide
CID 135701377
N-[6-oxo-2-propylsulfanyl-5-(thiophene-2-carbonylamino)-1H-pyrimidin-4-yl]furan-2-carboxamide
CID 135701361
(2S)-2-[[4-amino-5-(furan-2-carbonylamino)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]butanoate
CID 135831409
(2R)-2-[[4-amino-5-[(4-fluorobenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]hexanoic acid
CID 135700646
N-[4-amino-2-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]thiophene-2-carboxamide
CID 86261548
N'-[2-[(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]thiophene-2-carbohydrazide
CID 135724456
N-[3-[1-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]thiophene-2-carboxamide
CID 19298780
methyl (2R)-2-[[4-amino-5-[(4-chlorobenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]butanoate
CID 135700947
N-[4-[(2S)-butan-2-yl]phenyl]thiophene-2-carboxamide
CID 668928

Frequently Asked Questions

What is the IUPAC name of 2-[[4-acetamido-6-oxo-5-(thiophene-2-carbonylamino)-1H-pyrimidin-2-yl]sulfanyl]butanoic acid?
The IUPAC name of 2-[[4-acetamido-6-oxo-5-(thiophene-2-carbonylamino)-1H-pyrimidin-2-yl]sulfanyl]butanoic acid (CID 135705970) is 2-[[4-acetamido-6-oxo-5-(thiophene-2-carbonylamino)-1H-pyrimidin-2-yl]sulfanyl]butanoic acid.
What is the SMILES notation for 2-[[4-acetamido-6-oxo-5-(thiophene-2-carbonylamino)-1H-pyrimidin-2-yl]sulfanyl]butanoic acid?
The canonical SMILES for 2-[[4-acetamido-6-oxo-5-(thiophene-2-carbonylamino)-1H-pyrimidin-2-yl]sulfanyl]butanoic acid is CCC(Sc1nc(NC(C)=O)c(NC(=O)c2cccs2)c(=O)[nH]1)C(=O)O.
What is the InChIKey of 2-[[4-acetamido-6-oxo-5-(thiophene-2-carbonylamino)-1H-pyrimidin-2-yl]sulfanyl]butanoic acid?
The InChIKey is SZCVBQGFMFXDDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O5S2/c1-3-8(14(23)24)26-15-18-11(16-7(2)20)10(13(22)19-15)17-12(21)9-5-4-6-25-9/h4-6,8H,3H2,1-2H3,(H,17,21)(H,23,24)(H2,16,18,19,20,22).
What are the key properties of 2-[[4-acetamido-6-oxo-5-(thiophene-2-carbonylamino)-1H-pyrimidin-2-yl]sulfanyl]butanoic acid?
2-[[4-acetamido-6-oxo-5-(thiophene-2-carbonylamino)-1H-pyrimidin-2-yl]sulfanyl]butanoic acid has a molecular weight of 396.45 g/mol, XLogP of 2.00, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-acetamido-6-oxo-5-(thiophene-2-carbonylamino)-1H-pyrimidin-2-yl]sulfanyl]butanoic acid is sourced from PubChem (CID 135705970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).