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

C16H13N3O3S2 — CID 53484072

IUPAC2-[6-(4-acetamidophenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylacetic acid
SMILESCC(=O)Nc1ccc(-c2cc3ncnc(SCC(=O)O)c3s2)cc1
InChIInChI=1S/C16H13N3O3S2/c1-9(20)19-11-4-2-10(3-5-11)13-6-12-15(24-13)16(18-8-17-12)23-7-14(21)22/h2-6,8H,7H2,1H3,(H,19,20)(H,21,22)
InChIKeyNHXNHCQTGVIMIV-UHFFFAOYSA-N
MW359.43 g/mol
LogP3.49
Rot. Bonds5

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

2-[6-(4-acetamidophenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylacetic acid (PubChem CID 53484072) has the molecular formula C16H13N3O3S2 and a molecular weight of 359.43 g/mol. Its IUPAC name is 2-[6-(4-acetamidophenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[6-(4-acetamidophenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylacetic acid
PubChem CID53484072
Molecular FormulaC16H13N3O3S2
Molecular Weight359.43 g/mol
Exact Mass359.04
IUPAC Name2-[6-(4-acetamidophenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylacetic acid
SMILESCC(=O)Nc1ccc(-c2cc3ncnc(SCC(=O)O)c3s2)cc1
InChIInChI=1S/C16H13N3O3S2/c1-9(20)19-11-4-2-10(3-5-11)13-6-12-15(24-13)16(18-8-17-12)23-7-14(21)22/h2-6,8H,7H2,1H3,(H,19,20)(H,21,22)
InChIKeyNHXNHCQTGVIMIV-UHFFFAOYSA-N
XLogP3.49
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(4-acetamidophenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylacetic acid?
The IUPAC name of 2-[6-(4-acetamidophenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylacetic acid (CID 53484072) is 2-[6-(4-acetamidophenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[6-(4-acetamidophenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylacetic acid?
The canonical SMILES for 2-[6-(4-acetamidophenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylacetic acid is CC(=O)Nc1ccc(-c2cc3ncnc(SCC(=O)O)c3s2)cc1.
What is the InChIKey of 2-[6-(4-acetamidophenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylacetic acid?
The InChIKey is NHXNHCQTGVIMIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O3S2/c1-9(20)19-11-4-2-10(3-5-11)13-6-12-15(24-13)16(18-8-17-12)23-7-14(21)22/h2-6,8H,7H2,1H3,(H,19,20)(H,21,22).
What are the key properties of 2-[6-(4-acetamidophenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylacetic acid?
2-[6-(4-acetamidophenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylacetic acid has a molecular weight of 359.43 g/mol, XLogP of 3.49, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(4-acetamidophenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylacetic acid is sourced from PubChem (CID 53484072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).