2-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one

C10H7ClN2O2S2 — CID 2403094

IUPAC2-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one
SMILESO=C(CSc1nccc(=O)[nH]1)c1ccc(Cl)s1
InChIInChI=1S/C10H7ClN2O2S2/c11-8-2-1-7(17-8)6(14)5-16-10-12-4-3-9(15)13-10/h1-4H,5H2,(H,12,13,15)
InChIKeyYGSNDHAFNPBFKP-UHFFFAOYSA-N
MW286.77 g/mol
LogP2.46
Rot. Bonds4

About 2-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one

2-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one (PubChem CID 2403094) has the molecular formula C10H7ClN2O2S2 and a molecular weight of 286.77 g/mol. Its IUPAC name is 2-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one
PubChem CID2403094
Molecular FormulaC10H7ClN2O2S2
Molecular Weight286.77 g/mol
Exact Mass285.96
IUPAC Name2-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one
SMILESO=C(CSc1nccc(=O)[nH]1)c1ccc(Cl)s1
InChIInChI=1S/C10H7ClN2O2S2/c11-8-2-1-7(17-8)6(14)5-16-10-12-4-3-9(15)13-10/h1-4H,5H2,(H,12,13,15)
InChIKeyYGSNDHAFNPBFKP-UHFFFAOYSA-N
XLogP2.46
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.77
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one (CID 2403094) is 2-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one is O=C(CSc1nccc(=O)[nH]1)c1ccc(Cl)s1.
What is the InChIKey of 2-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one?
The InChIKey is YGSNDHAFNPBFKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClN2O2S2/c11-8-2-1-7(17-8)6(14)5-16-10-12-4-3-9(15)13-10/h1-4H,5H2,(H,12,13,15).
What are the key properties of 2-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one?
2-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one has a molecular weight of 286.77 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 2403094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).