2-[(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)sulfanyl]-N-(oxolan-2-ylmethyl)acetamide

C18H19N3O3S — CID 664152

IUPAC2-[(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
SMILESCc1nc(SCC(=O)NCC2CCCO2)c2oc3ccccc3c2n1
InChIInChI=1S/C18H19N3O3S/c1-11-20-16-13-6-2-3-7-14(13)24-17(16)18(21-11)25-10-15(22)19-9-12-5-4-8-23-12/h2-3,6-7,12H,4-5,8-10H2,1H3,(H,19,22)
InChIKeyRAXSRXPPZMFAJO-UHFFFAOYSA-N
MW357.44 g/mol
LogP3.07
Rot. Bonds5

About 2-[(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)sulfanyl]-N-(oxolan-2-ylmethyl)acetamide

2-[(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)sulfanyl]-N-(oxolan-2-ylmethyl)acetamide (PubChem CID 664152) has the molecular formula C18H19N3O3S and a molecular weight of 357.44 g/mol. Its IUPAC name is 2-[(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)sulfanyl]-N-(oxolan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
PubChem CID664152
Molecular FormulaC18H19N3O3S
Molecular Weight357.44 g/mol
Exact Mass357.11
IUPAC Name2-[(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
SMILESCc1nc(SCC(=O)NCC2CCCO2)c2oc3ccccc3c2n1
InChIInChI=1S/C18H19N3O3S/c1-11-20-16-13-6-2-3-7-14(13)24-17(16)18(21-11)25-10-15(22)19-9-12-5-4-8-23-12/h2-3,6-7,12H,4-5,8-10H2,1H3,(H,19,22)
InChIKeyRAXSRXPPZMFAJO-UHFFFAOYSA-N
XLogP3.07
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.44
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)sulfanyl]-N-(oxolan-2-ylmethyl)acetamide?
The IUPAC name of 2-[(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)sulfanyl]-N-(oxolan-2-ylmethyl)acetamide (CID 664152) is 2-[(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)sulfanyl]-N-(oxolan-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)sulfanyl]-N-(oxolan-2-ylmethyl)acetamide?
The canonical SMILES for 2-[(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)sulfanyl]-N-(oxolan-2-ylmethyl)acetamide is Cc1nc(SCC(=O)NCC2CCCO2)c2oc3ccccc3c2n1.
What is the InChIKey of 2-[(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)sulfanyl]-N-(oxolan-2-ylmethyl)acetamide?
The InChIKey is RAXSRXPPZMFAJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O3S/c1-11-20-16-13-6-2-3-7-14(13)24-17(16)18(21-11)25-10-15(22)19-9-12-5-4-8-23-12/h2-3,6-7,12H,4-5,8-10H2,1H3,(H,19,22).
What are the key properties of 2-[(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)sulfanyl]-N-(oxolan-2-ylmethyl)acetamide?
2-[(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)sulfanyl]-N-(oxolan-2-ylmethyl)acetamide has a molecular weight of 357.44 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)sulfanyl]-N-(oxolan-2-ylmethyl)acetamide is sourced from PubChem (CID 664152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).