1-(3,4-dihydroxyphenyl)-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone

C16H14N2O3S2 — CID 7887207

IUPAC1-(3,4-dihydroxyphenyl)-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone
SMILESCc1sc2ncnc(SCC(=O)c3ccc(O)c(O)c3)c2c1C
InChIInChI=1S/C16H14N2O3S2/c1-8-9(2)23-16-14(8)15(17-7-18-16)22-6-13(21)10-3-4-11(19)12(20)5-10/h3-5,7,19-20H,6H2,1-2H3
InChIKeyWGEQXUJREWXBDU-UHFFFAOYSA-N
MW346.43 g/mol
LogP3.69
Rot. Bonds4

About 1-(3,4-dihydroxyphenyl)-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone

1-(3,4-dihydroxyphenyl)-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone (PubChem CID 7887207) has the molecular formula C16H14N2O3S2 and a molecular weight of 346.43 g/mol. Its IUPAC name is 1-(3,4-dihydroxyphenyl)-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone.

Molecular Properties

Compound Name1-(3,4-dihydroxyphenyl)-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone
PubChem CID7887207
Molecular FormulaC16H14N2O3S2
Molecular Weight346.43 g/mol
Exact Mass346.04
IUPAC Name1-(3,4-dihydroxyphenyl)-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone
SMILESCc1sc2ncnc(SCC(=O)c3ccc(O)c(O)c3)c2c1C
InChIInChI=1S/C16H14N2O3S2/c1-8-9(2)23-16-14(8)15(17-7-18-16)22-6-13(21)10-3-4-11(19)12(20)5-10/h3-5,7,19-20H,6H2,1-2H3
InChIKeyWGEQXUJREWXBDU-UHFFFAOYSA-N
XLogP3.69
TPSA83.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydroxyphenyl)-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone?
The IUPAC name of 1-(3,4-dihydroxyphenyl)-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone (CID 7887207) is 1-(3,4-dihydroxyphenyl)-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone.
What is the SMILES notation for 1-(3,4-dihydroxyphenyl)-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone?
The canonical SMILES for 1-(3,4-dihydroxyphenyl)-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone is Cc1sc2ncnc(SCC(=O)c3ccc(O)c(O)c3)c2c1C.
What is the InChIKey of 1-(3,4-dihydroxyphenyl)-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone?
The InChIKey is WGEQXUJREWXBDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O3S2/c1-8-9(2)23-16-14(8)15(17-7-18-16)22-6-13(21)10-3-4-11(19)12(20)5-10/h3-5,7,19-20H,6H2,1-2H3.
What are the key properties of 1-(3,4-dihydroxyphenyl)-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone?
1-(3,4-dihydroxyphenyl)-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone has a molecular weight of 346.43 g/mol, XLogP of 3.69, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydroxyphenyl)-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone is sourced from PubChem (CID 7887207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).