N-[4-acetamido-2-(cyanomethylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]thiophene-2-carboxamide

C13H11N5O3S2 — CID 135701402

IUPACN-[4-acetamido-2-(cyanomethylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]thiophene-2-carboxamide
SMILESCC(=O)Nc1nc(SCC#N)[nH]c(=O)c1NC(=O)c1cccs1
InChIInChI=1S/C13H11N5O3S2/c1-7(19)15-10-9(16-11(20)8-3-2-5-22-8)12(21)18-13(17-10)23-6-4-14/h2-3,5H,6H2,1H3,(H,16,20)(H2,15,17,18,19,21)
InChIKeyCWDGTTKAWMHWAR-UHFFFAOYSA-N
MW349.40 g/mol
LogP1.66
Rot. Bonds5

About N-[4-acetamido-2-(cyanomethylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]thiophene-2-carboxamide

N-[4-acetamido-2-(cyanomethylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]thiophene-2-carboxamide (PubChem CID 135701402) has the molecular formula C13H11N5O3S2 and a molecular weight of 349.40 g/mol. Its IUPAC name is N-[4-acetamido-2-(cyanomethylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4-acetamido-2-(cyanomethylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]thiophene-2-carboxamide
PubChem CID135701402
Molecular FormulaC13H11N5O3S2
Molecular Weight349.40 g/mol
Exact Mass349.03
IUPAC NameN-[4-acetamido-2-(cyanomethylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]thiophene-2-carboxamide
SMILESCC(=O)Nc1nc(SCC#N)[nH]c(=O)c1NC(=O)c1cccs1
InChIInChI=1S/C13H11N5O3S2/c1-7(19)15-10-9(16-11(20)8-3-2-5-22-8)12(21)18-13(17-10)23-6-4-14/h2-3,5H,6H2,1H3,(H,16,20)(H2,15,17,18,19,21)
InChIKeyCWDGTTKAWMHWAR-UHFFFAOYSA-N
XLogP1.66
TPSA127.74 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.40
LogP ≤ 51.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-acetamido-2-(cyanomethylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]thiophene-2-carboxamide?
The IUPAC name of N-[4-acetamido-2-(cyanomethylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]thiophene-2-carboxamide (CID 135701402) is N-[4-acetamido-2-(cyanomethylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]thiophene-2-carboxamide.
What is the SMILES notation for N-[4-acetamido-2-(cyanomethylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]thiophene-2-carboxamide?
The canonical SMILES for N-[4-acetamido-2-(cyanomethylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]thiophene-2-carboxamide is CC(=O)Nc1nc(SCC#N)[nH]c(=O)c1NC(=O)c1cccs1.
What is the InChIKey of N-[4-acetamido-2-(cyanomethylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]thiophene-2-carboxamide?
The InChIKey is CWDGTTKAWMHWAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N5O3S2/c1-7(19)15-10-9(16-11(20)8-3-2-5-22-8)12(21)18-13(17-10)23-6-4-14/h2-3,5H,6H2,1H3,(H,16,20)(H2,15,17,18,19,21).
What are the key properties of N-[4-acetamido-2-(cyanomethylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]thiophene-2-carboxamide?
N-[4-acetamido-2-(cyanomethylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]thiophene-2-carboxamide has a molecular weight of 349.40 g/mol, XLogP of 1.66, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-acetamido-2-(cyanomethylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]thiophene-2-carboxamide is sourced from PubChem (CID 135701402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).