tert-butyl 4-(4-oxo-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-3-yl)benzoate

C17H16N2O3S2 — CID 157046607

IUPACtert-butyl 4-(4-oxo-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-3-yl)benzoate
SMILESCC(C)(C)OC(=O)c1ccc(-n2c(=S)[nH]c3sccc3c2=O)cc1
InChIInChI=1S/C17H16N2O3S2/c1-17(2,3)22-15(21)10-4-6-11(7-5-10)19-14(20)12-8-9-24-13(12)18-16(19)23/h4-9H,1-3H3,(H,18,23)
InChIKeyPWFUSAVLAJQGKT-UHFFFAOYSA-N
MW360.46 g/mol
LogP4.07
Rot. Bonds2

About tert-butyl 4-(4-oxo-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-3-yl)benzoate

tert-butyl 4-(4-oxo-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-3-yl)benzoate (PubChem CID 157046607) has the molecular formula C17H16N2O3S2 and a molecular weight of 360.46 g/mol. Its IUPAC name is tert-butyl 4-(4-oxo-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-3-yl)benzoate.

Molecular Properties

Compound Nametert-butyl 4-(4-oxo-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-3-yl)benzoate
PubChem CID157046607
Molecular FormulaC17H16N2O3S2
Molecular Weight360.46 g/mol
Exact Mass360.06
IUPAC Nametert-butyl 4-(4-oxo-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-3-yl)benzoate
SMILESCC(C)(C)OC(=O)c1ccc(-n2c(=S)[nH]c3sccc3c2=O)cc1
InChIInChI=1S/C17H16N2O3S2/c1-17(2,3)22-15(21)10-4-6-11(7-5-10)19-14(20)12-8-9-24-13(12)18-16(19)23/h4-9H,1-3H3,(H,18,23)
InChIKeyPWFUSAVLAJQGKT-UHFFFAOYSA-N
XLogP4.07
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-oxo-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-3-yl)benzoate?
The IUPAC name of tert-butyl 4-(4-oxo-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-3-yl)benzoate (CID 157046607) is tert-butyl 4-(4-oxo-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-3-yl)benzoate.
What is the SMILES notation for tert-butyl 4-(4-oxo-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-3-yl)benzoate?
The canonical SMILES for tert-butyl 4-(4-oxo-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-3-yl)benzoate is CC(C)(C)OC(=O)c1ccc(-n2c(=S)[nH]c3sccc3c2=O)cc1.
What is the InChIKey of tert-butyl 4-(4-oxo-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-3-yl)benzoate?
The InChIKey is PWFUSAVLAJQGKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O3S2/c1-17(2,3)22-15(21)10-4-6-11(7-5-10)19-14(20)12-8-9-24-13(12)18-16(19)23/h4-9H,1-3H3,(H,18,23).
What are the key properties of tert-butyl 4-(4-oxo-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-3-yl)benzoate?
tert-butyl 4-(4-oxo-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-3-yl)benzoate has a molecular weight of 360.46 g/mol, XLogP of 4.07, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-oxo-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-3-yl)benzoate is sourced from PubChem (CID 157046607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).