1-(3-cyanothiophen-2-yl)-2,4-dioxopyrimidine-5-carbonitrile

C10H4N4O2S — CID 3846016

IUPAC1-(3-cyanothiophen-2-yl)-2,4-dioxopyrimidine-5-carbonitrile
SMILESN#Cc1ccsc1-n1cc(C#N)c(=O)[nH]c1=O
InChIInChI=1S/C10H4N4O2S/c11-3-6-1-2-17-9(6)14-5-7(4-12)8(15)13-10(14)16/h1-2,5H,(H,13,15,16)
InChIKeyMZZCNHOEVLTJKR-UHFFFAOYSA-N
MW244.24 g/mol
LogP0.33
Rot. Bonds1

About 1-(3-cyanothiophen-2-yl)-2,4-dioxopyrimidine-5-carbonitrile

1-(3-cyanothiophen-2-yl)-2,4-dioxopyrimidine-5-carbonitrile (PubChem CID 3846016) has the molecular formula C10H4N4O2S and a molecular weight of 244.24 g/mol. Its IUPAC name is 1-(3-cyanothiophen-2-yl)-2,4-dioxopyrimidine-5-carbonitrile.

Molecular Properties

Compound Name1-(3-cyanothiophen-2-yl)-2,4-dioxopyrimidine-5-carbonitrile
PubChem CID3846016
Molecular FormulaC10H4N4O2S
Molecular Weight244.24 g/mol
Exact Mass244.01
IUPAC Name1-(3-cyanothiophen-2-yl)-2,4-dioxopyrimidine-5-carbonitrile
SMILESN#Cc1ccsc1-n1cc(C#N)c(=O)[nH]c1=O
InChIInChI=1S/C10H4N4O2S/c11-3-6-1-2-17-9(6)14-5-7(4-12)8(15)13-10(14)16/h1-2,5H,(H,13,15,16)
InChIKeyMZZCNHOEVLTJKR-UHFFFAOYSA-N
XLogP0.33
TPSA102.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.24
LogP ≤ 50.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(3-cyanothiophen-2-yl)-2,4-dioxopyrimidine-5-carbonitrile?
The IUPAC name of 1-(3-cyanothiophen-2-yl)-2,4-dioxopyrimidine-5-carbonitrile (CID 3846016) is 1-(3-cyanothiophen-2-yl)-2,4-dioxopyrimidine-5-carbonitrile.
What is the SMILES notation for 1-(3-cyanothiophen-2-yl)-2,4-dioxopyrimidine-5-carbonitrile?
The canonical SMILES for 1-(3-cyanothiophen-2-yl)-2,4-dioxopyrimidine-5-carbonitrile is N#Cc1ccsc1-n1cc(C#N)c(=O)[nH]c1=O.
What is the InChIKey of 1-(3-cyanothiophen-2-yl)-2,4-dioxopyrimidine-5-carbonitrile?
The InChIKey is MZZCNHOEVLTJKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H4N4O2S/c11-3-6-1-2-17-9(6)14-5-7(4-12)8(15)13-10(14)16/h1-2,5H,(H,13,15,16).
What are the key properties of 1-(3-cyanothiophen-2-yl)-2,4-dioxopyrimidine-5-carbonitrile?
1-(3-cyanothiophen-2-yl)-2,4-dioxopyrimidine-5-carbonitrile has a molecular weight of 244.24 g/mol, XLogP of 0.33, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyanothiophen-2-yl)-2,4-dioxopyrimidine-5-carbonitrile is sourced from PubChem (CID 3846016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).