1-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-5-chloropyrimidine-2,4-dione

C10H6BrClN2O3S — CID 66424958

IUPAC1-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-5-chloropyrimidine-2,4-dione
SMILESO=C(Cn1cc(Cl)c(=O)[nH]c1=O)c1ccc(Br)s1
InChIInChI=1S/C10H6BrClN2O3S/c11-8-2-1-7(18-8)6(15)4-14-3-5(12)9(16)13-10(14)17/h1-3H,4H2,(H,13,16,17)
InChIKeyCTRBFZMNSLPSMG-UHFFFAOYSA-N
MW349.59 g/mol
LogP1.90
Rot. Bonds3

About 1-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-5-chloropyrimidine-2,4-dione

1-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-5-chloropyrimidine-2,4-dione (PubChem CID 66424958) has the molecular formula C10H6BrClN2O3S and a molecular weight of 349.59 g/mol. Its IUPAC name is 1-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-5-chloropyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-5-chloropyrimidine-2,4-dione
PubChem CID66424958
Molecular FormulaC10H6BrClN2O3S
Molecular Weight349.59 g/mol
Exact Mass347.90
IUPAC Name1-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-5-chloropyrimidine-2,4-dione
SMILESO=C(Cn1cc(Cl)c(=O)[nH]c1=O)c1ccc(Br)s1
InChIInChI=1S/C10H6BrClN2O3S/c11-8-2-1-7(18-8)6(15)4-14-3-5(12)9(16)13-10(14)17/h1-3H,4H2,(H,13,16,17)
InChIKeyCTRBFZMNSLPSMG-UHFFFAOYSA-N
XLogP1.90
TPSA71.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.59
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-5-chloropyrimidine-2,4-dione?
The IUPAC name of 1-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-5-chloropyrimidine-2,4-dione (CID 66424958) is 1-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-5-chloropyrimidine-2,4-dione.
What is the SMILES notation for 1-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-5-chloropyrimidine-2,4-dione?
The canonical SMILES for 1-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-5-chloropyrimidine-2,4-dione is O=C(Cn1cc(Cl)c(=O)[nH]c1=O)c1ccc(Br)s1.
What is the InChIKey of 1-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-5-chloropyrimidine-2,4-dione?
The InChIKey is CTRBFZMNSLPSMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6BrClN2O3S/c11-8-2-1-7(18-8)6(15)4-14-3-5(12)9(16)13-10(14)17/h1-3H,4H2,(H,13,16,17).
What are the key properties of 1-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-5-chloropyrimidine-2,4-dione?
1-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-5-chloropyrimidine-2,4-dione has a molecular weight of 349.59 g/mol, XLogP of 1.90, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-5-chloropyrimidine-2,4-dione is sourced from PubChem (CID 66424958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).