2-[4-oxo-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)pyrimidin-2-yl]sulfanylacetic acid

C14H14N2O3S2 — CID 62844752

IUPAC2-[4-oxo-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)pyrimidin-2-yl]sulfanylacetic acid
SMILESO=C(O)CSc1nc(=O)ccn1C1CCCc2sccc21
InChIInChI=1S/C14H14N2O3S2/c17-12-4-6-16(14(15-12)21-8-13(18)19)10-2-1-3-11-9(10)5-7-20-11/h4-7,10H,1-3,8H2,(H,18,19)
InChIKeyHSRUGASMHKMYMA-UHFFFAOYSA-N
MW322.41 g/mol
LogP2.41
Rot. Bonds4

About 2-[4-oxo-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)pyrimidin-2-yl]sulfanylacetic acid

2-[4-oxo-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)pyrimidin-2-yl]sulfanylacetic acid (PubChem CID 62844752) has the molecular formula C14H14N2O3S2 and a molecular weight of 322.41 g/mol. Its IUPAC name is 2-[4-oxo-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)pyrimidin-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[4-oxo-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)pyrimidin-2-yl]sulfanylacetic acid
PubChem CID62844752
Molecular FormulaC14H14N2O3S2
Molecular Weight322.41 g/mol
Exact Mass322.04
IUPAC Name2-[4-oxo-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)pyrimidin-2-yl]sulfanylacetic acid
SMILESO=C(O)CSc1nc(=O)ccn1C1CCCc2sccc21
InChIInChI=1S/C14H14N2O3S2/c17-12-4-6-16(14(15-12)21-8-13(18)19)10-2-1-3-11-9(10)5-7-20-11/h4-7,10H,1-3,8H2,(H,18,19)
InChIKeyHSRUGASMHKMYMA-UHFFFAOYSA-N
XLogP2.41
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-oxo-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)pyrimidin-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[4-oxo-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)pyrimidin-2-yl]sulfanylacetic acid (CID 62844752) is 2-[4-oxo-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)pyrimidin-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[4-oxo-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)pyrimidin-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[4-oxo-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)pyrimidin-2-yl]sulfanylacetic acid is O=C(O)CSc1nc(=O)ccn1C1CCCc2sccc21.
What is the InChIKey of 2-[4-oxo-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)pyrimidin-2-yl]sulfanylacetic acid?
The InChIKey is HSRUGASMHKMYMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O3S2/c17-12-4-6-16(14(15-12)21-8-13(18)19)10-2-1-3-11-9(10)5-7-20-11/h4-7,10H,1-3,8H2,(H,18,19).
What are the key properties of 2-[4-oxo-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)pyrimidin-2-yl]sulfanylacetic acid?
2-[4-oxo-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)pyrimidin-2-yl]sulfanylacetic acid has a molecular weight of 322.41 g/mol, XLogP of 2.41, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-oxo-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)pyrimidin-2-yl]sulfanylacetic acid is sourced from PubChem (CID 62844752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).