2-[6-(4-ethoxycarbonylphenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylacetic acid

C17H14N2O4S2 — CID 162665981

IUPAC2-[6-(4-ethoxycarbonylphenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylacetic acid
SMILESCCOC(=O)c1ccc(-c2cc3ncnc(SCC(=O)O)c3s2)cc1
InChIInChI=1S/C17H14N2O4S2/c1-2-23-17(22)11-5-3-10(4-6-11)13-7-12-15(25-13)16(19-9-18-12)24-8-14(20)21/h3-7,9H,2,8H2,1H3,(H,20,21)
InChIKeyPCFYQGJMGXTPRS-UHFFFAOYSA-N
MW374.44 g/mol
LogP3.71
Rot. Bonds6

About 2-[6-(4-ethoxycarbonylphenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylacetic acid

2-[6-(4-ethoxycarbonylphenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylacetic acid (PubChem CID 162665981) has the molecular formula C17H14N2O4S2 and a molecular weight of 374.44 g/mol. Its IUPAC name is 2-[6-(4-ethoxycarbonylphenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[6-(4-ethoxycarbonylphenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylacetic acid
PubChem CID162665981
Molecular FormulaC17H14N2O4S2
Molecular Weight374.44 g/mol
Exact Mass374.04
IUPAC Name2-[6-(4-ethoxycarbonylphenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylacetic acid
SMILESCCOC(=O)c1ccc(-c2cc3ncnc(SCC(=O)O)c3s2)cc1
InChIInChI=1S/C17H14N2O4S2/c1-2-23-17(22)11-5-3-10(4-6-11)13-7-12-15(25-13)16(19-9-18-12)24-8-14(20)21/h3-7,9H,2,8H2,1H3,(H,20,21)
InChIKeyPCFYQGJMGXTPRS-UHFFFAOYSA-N
XLogP3.71
TPSA89.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(4-ethoxycarbonylphenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylacetic acid?
The IUPAC name of 2-[6-(4-ethoxycarbonylphenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylacetic acid (CID 162665981) is 2-[6-(4-ethoxycarbonylphenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[6-(4-ethoxycarbonylphenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylacetic acid?
The canonical SMILES for 2-[6-(4-ethoxycarbonylphenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylacetic acid is CCOC(=O)c1ccc(-c2cc3ncnc(SCC(=O)O)c3s2)cc1.
What is the InChIKey of 2-[6-(4-ethoxycarbonylphenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylacetic acid?
The InChIKey is PCFYQGJMGXTPRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O4S2/c1-2-23-17(22)11-5-3-10(4-6-11)13-7-12-15(25-13)16(19-9-18-12)24-8-14(20)21/h3-7,9H,2,8H2,1H3,(H,20,21).
What are the key properties of 2-[6-(4-ethoxycarbonylphenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylacetic acid?
2-[6-(4-ethoxycarbonylphenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylacetic acid has a molecular weight of 374.44 g/mol, XLogP of 3.71, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(4-ethoxycarbonylphenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylacetic acid is sourced from PubChem (CID 162665981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).