3-[4-[(2R)-butan-2-yl]phenyl]-6-ethyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one

C18H20N2OS2 — CID 27518678

IUPAC3-[4-[(2R)-butan-2-yl]phenyl]-6-ethyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
SMILESCCc1cc2c(=O)n(-c3ccc([C@H](C)CC)cc3)c(=S)[nH]c2s1
InChIInChI=1S/C18H20N2OS2/c1-4-11(3)12-6-8-13(9-7-12)20-17(21)15-10-14(5-2)23-16(15)19-18(20)22/h6-11H,4-5H2,1-3H3,(H,19,22)/t11-/m1/s1
InChIKeyVRBXPEUHCIHTCA-LLVKDONJSA-N
MW344.51 g/mol
LogP5.19
Rot. Bonds4

About 3-[4-[(2R)-butan-2-yl]phenyl]-6-ethyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one

3-[4-[(2R)-butan-2-yl]phenyl]-6-ethyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 27518678) has the molecular formula C18H20N2OS2 and a molecular weight of 344.51 g/mol. Its IUPAC name is 3-[4-[(2R)-butan-2-yl]phenyl]-6-ethyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[4-[(2R)-butan-2-yl]phenyl]-6-ethyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
PubChem CID27518678
Molecular FormulaC18H20N2OS2
Molecular Weight344.51 g/mol
Exact Mass344.10
IUPAC Name3-[4-[(2R)-butan-2-yl]phenyl]-6-ethyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
SMILESCCc1cc2c(=O)n(-c3ccc([C@H](C)CC)cc3)c(=S)[nH]c2s1
InChIInChI=1S/C18H20N2OS2/c1-4-11(3)12-6-8-13(9-7-12)20-17(21)15-10-14(5-2)23-16(15)19-18(20)22/h6-11H,4-5H2,1-3H3,(H,19,22)/t11-/m1/s1
InChIKeyVRBXPEUHCIHTCA-LLVKDONJSA-N
XLogP5.19
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.51
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 3-[4-[(2R)-butan-2-yl]phenyl]-6-ethyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[4-[(2R)-butan-2-yl]phenyl]-6-ethyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one (CID 27518678) is 3-[4-[(2R)-butan-2-yl]phenyl]-6-ethyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[4-[(2R)-butan-2-yl]phenyl]-6-ethyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[4-[(2R)-butan-2-yl]phenyl]-6-ethyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one is CCc1cc2c(=O)n(-c3ccc([C@H](C)CC)cc3)c(=S)[nH]c2s1.
What is the InChIKey of 3-[4-[(2R)-butan-2-yl]phenyl]-6-ethyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is VRBXPEUHCIHTCA-LLVKDONJSA-N. The full InChI is InChI=1S/C18H20N2OS2/c1-4-11(3)12-6-8-13(9-7-12)20-17(21)15-10-14(5-2)23-16(15)19-18(20)22/h6-11H,4-5H2,1-3H3,(H,19,22)/t11-/m1/s1.
What are the key properties of 3-[4-[(2R)-butan-2-yl]phenyl]-6-ethyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
3-[4-[(2R)-butan-2-yl]phenyl]-6-ethyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 344.51 g/mol, XLogP of 5.19, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2R)-butan-2-yl]phenyl]-6-ethyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 27518678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).