4-hydroxy-2-[2-(1H-indol-3-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one

C14H11N3O3S — CID 723051

IUPAC4-hydroxy-2-[2-(1H-indol-3-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one
SMILESO=C(CSc1nc(O)cc(=O)[nH]1)c1c[nH]c2ccccc12
InChIInChI=1S/C14H11N3O3S/c18-11(7-21-14-16-12(19)5-13(20)17-14)9-6-15-10-4-2-1-3-8(9)10/h1-6,15H,7H2,(H2,16,17,19,20)
InChIKeyTZNQICICOBQVNI-UHFFFAOYSA-N
MW301.33 g/mol
LogP1.93
Rot. Bonds4

About 4-hydroxy-2-[2-(1H-indol-3-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one

4-hydroxy-2-[2-(1H-indol-3-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one (PubChem CID 723051) has the molecular formula C14H11N3O3S and a molecular weight of 301.33 g/mol. Its IUPAC name is 4-hydroxy-2-[2-(1H-indol-3-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-hydroxy-2-[2-(1H-indol-3-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one
PubChem CID723051
Molecular FormulaC14H11N3O3S
Molecular Weight301.33 g/mol
Exact Mass301.05
IUPAC Name4-hydroxy-2-[2-(1H-indol-3-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one
SMILESO=C(CSc1nc(O)cc(=O)[nH]1)c1c[nH]c2ccccc12
InChIInChI=1S/C14H11N3O3S/c18-11(7-21-14-16-12(19)5-13(20)17-14)9-6-15-10-4-2-1-3-8(9)10/h1-6,15H,7H2,(H2,16,17,19,20)
InChIKeyTZNQICICOBQVNI-UHFFFAOYSA-N
XLogP1.93
TPSA98.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.33
LogP ≤ 51.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-(1H-indol-3-yl)-2-oxoethyl]sulfanyl-5,7-dimethyl-3H-pyrido[2,3-d]pyrimidin-4-one
CID 135447407
1-(1H-indol-3-yl)-2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]ethanone
CID 4540626
4-hydroxy-2-[2-(4-hydroxyphenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one
CID 680763
4-hydroxy-2-(1H-indol-3-ylmethyl)-1H-pyrimidin-6-one
CID 67282201
2-bromo-1-(1H-indol-3-yl)ethanone
CID 11310936
1-(1H-indol-3-yl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2547336
2-[(4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]isoindole-1,3-dione
CID 3959221
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(1H-indol-3-yl)ethanone
CID 17393627
3-benzyl-7-chloro-2-[2-(1H-indol-3-yl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 2089345
2-[2-(1H-indol-3-yl)-2-oxoethyl]sulfanyl-3-[(4-methylphenyl)methyl]quinazolin-4-one
CID 4041404
2-(1-benzyl-5-chlorobenzimidazol-2-yl)sulfanyl-1-(1H-indol-3-yl)ethanone
CID 3354677
1-(1H-indol-3-yl)-2-[1-(2-methylpropyl)benzimidazol-2-yl]sulfanylethanone
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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2-[2-(1H-indol-3-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 4-hydroxy-2-[2-(1H-indol-3-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one (CID 723051) is 4-hydroxy-2-[2-(1H-indol-3-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-hydroxy-2-[2-(1H-indol-3-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-hydroxy-2-[2-(1H-indol-3-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one is O=C(CSc1nc(O)cc(=O)[nH]1)c1c[nH]c2ccccc12.
What is the InChIKey of 4-hydroxy-2-[2-(1H-indol-3-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one?
The InChIKey is TZNQICICOBQVNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O3S/c18-11(7-21-14-16-12(19)5-13(20)17-14)9-6-15-10-4-2-1-3-8(9)10/h1-6,15H,7H2,(H2,16,17,19,20).
What are the key properties of 4-hydroxy-2-[2-(1H-indol-3-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one?
4-hydroxy-2-[2-(1H-indol-3-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one has a molecular weight of 301.33 g/mol, XLogP of 1.93, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2-[2-(1H-indol-3-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 723051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).