7-propan-2-yl-2-thiophen-2-yl-3,10a-dihydrochromeno[2,3-d]pyrimidin-4-one

C18H16N2O2S — CID 162646550

IUPAC7-propan-2-yl-2-thiophen-2-yl-3,10a-dihydrochromeno[2,3-d]pyrimidin-4-one
SMILESCC(C)c1ccc2c(c1)C=C1C(=O)NC(c3cccs3)=NC1O2
InChIInChI=1S/C18H16N2O2S/c1-10(2)11-5-6-14-12(8-11)9-13-17(21)19-16(20-18(13)22-14)15-4-3-7-23-15/h3-10,18H,1-2H3,(H,19,20,21)
InChIKeyXTFMPJLMVQHBCD-UHFFFAOYSA-N
MW324.41 g/mol
LogP3.55
Rot. Bonds2

About 7-propan-2-yl-2-thiophen-2-yl-3,10a-dihydrochromeno[2,3-d]pyrimidin-4-one

7-propan-2-yl-2-thiophen-2-yl-3,10a-dihydrochromeno[2,3-d]pyrimidin-4-one (PubChem CID 162646550) has the molecular formula C18H16N2O2S and a molecular weight of 324.41 g/mol. Its IUPAC name is 7-propan-2-yl-2-thiophen-2-yl-3,10a-dihydrochromeno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-propan-2-yl-2-thiophen-2-yl-3,10a-dihydrochromeno[2,3-d]pyrimidin-4-one
PubChem CID162646550
Molecular FormulaC18H16N2O2S
Molecular Weight324.41 g/mol
Exact Mass324.09
IUPAC Name7-propan-2-yl-2-thiophen-2-yl-3,10a-dihydrochromeno[2,3-d]pyrimidin-4-one
SMILESCC(C)c1ccc2c(c1)C=C1C(=O)NC(c3cccs3)=NC1O2
InChIInChI=1S/C18H16N2O2S/c1-10(2)11-5-6-14-12(8-11)9-13-17(21)19-16(20-18(13)22-14)15-4-3-7-23-15/h3-10,18H,1-2H3,(H,19,20,21)
InChIKeyXTFMPJLMVQHBCD-UHFFFAOYSA-N
XLogP3.55
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.41
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-propan-2-yl-2-thiophen-2-yl-3,10a-dihydrochromeno[2,3-d]pyrimidin-4-one?
The IUPAC name of 7-propan-2-yl-2-thiophen-2-yl-3,10a-dihydrochromeno[2,3-d]pyrimidin-4-one (CID 162646550) is 7-propan-2-yl-2-thiophen-2-yl-3,10a-dihydrochromeno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 7-propan-2-yl-2-thiophen-2-yl-3,10a-dihydrochromeno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 7-propan-2-yl-2-thiophen-2-yl-3,10a-dihydrochromeno[2,3-d]pyrimidin-4-one is CC(C)c1ccc2c(c1)C=C1C(=O)NC(c3cccs3)=NC1O2.
What is the InChIKey of 7-propan-2-yl-2-thiophen-2-yl-3,10a-dihydrochromeno[2,3-d]pyrimidin-4-one?
The InChIKey is XTFMPJLMVQHBCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O2S/c1-10(2)11-5-6-14-12(8-11)9-13-17(21)19-16(20-18(13)22-14)15-4-3-7-23-15/h3-10,18H,1-2H3,(H,19,20,21).
What are the key properties of 7-propan-2-yl-2-thiophen-2-yl-3,10a-dihydrochromeno[2,3-d]pyrimidin-4-one?
7-propan-2-yl-2-thiophen-2-yl-3,10a-dihydrochromeno[2,3-d]pyrimidin-4-one has a molecular weight of 324.41 g/mol, XLogP of 3.55, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-propan-2-yl-2-thiophen-2-yl-3,10a-dihydrochromeno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 162646550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).