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

C21H19N3O2S — CID 2014844

IUPAC2-[(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)sulfanyl]-N-(2-phenylethyl)acetamide
SMILESCc1nc(SCC(=O)NCCc2ccccc2)c2oc3ccccc3c2n1
InChIInChI=1S/C21H19N3O2S/c1-14-23-19-16-9-5-6-10-17(16)26-20(19)21(24-14)27-13-18(25)22-12-11-15-7-3-2-4-8-15/h2-10H,11-13H2,1H3,(H,22,25)
InChIKeyLAQIBEHWRBFZQH-UHFFFAOYSA-N
MW377.47 g/mol
LogP4.14
Rot. Bonds6

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

2-[(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)sulfanyl]-N-(2-phenylethyl)acetamide (PubChem CID 2014844) has the molecular formula C21H19N3O2S and a molecular weight of 377.47 g/mol. Its IUPAC name is 2-[(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)sulfanyl]-N-(2-phenylethyl)acetamide.

Molecular Properties

Compound Name2-[(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)sulfanyl]-N-(2-phenylethyl)acetamide
PubChem CID2014844
Molecular FormulaC21H19N3O2S
Molecular Weight377.47 g/mol
Exact Mass377.12
IUPAC Name2-[(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)sulfanyl]-N-(2-phenylethyl)acetamide
SMILESCc1nc(SCC(=O)NCCc2ccccc2)c2oc3ccccc3c2n1
InChIInChI=1S/C21H19N3O2S/c1-14-23-19-16-9-5-6-10-17(16)26-20(19)21(24-14)27-13-18(25)22-12-11-15-7-3-2-4-8-15/h2-10H,11-13H2,1H3,(H,22,25)
InChIKeyLAQIBEHWRBFZQH-UHFFFAOYSA-N
XLogP4.14
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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-(2-phenylethyl)acetamide?
The IUPAC name of 2-[(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)sulfanyl]-N-(2-phenylethyl)acetamide (CID 2014844) is 2-[(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)sulfanyl]-N-(2-phenylethyl)acetamide.
What is the SMILES notation for 2-[(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)sulfanyl]-N-(2-phenylethyl)acetamide?
The canonical SMILES for 2-[(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)sulfanyl]-N-(2-phenylethyl)acetamide is Cc1nc(SCC(=O)NCCc2ccccc2)c2oc3ccccc3c2n1.
What is the InChIKey of 2-[(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)sulfanyl]-N-(2-phenylethyl)acetamide?
The InChIKey is LAQIBEHWRBFZQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O2S/c1-14-23-19-16-9-5-6-10-17(16)26-20(19)21(24-14)27-13-18(25)22-12-11-15-7-3-2-4-8-15/h2-10H,11-13H2,1H3,(H,22,25).
What are the key properties of 2-[(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)sulfanyl]-N-(2-phenylethyl)acetamide?
2-[(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)sulfanyl]-N-(2-phenylethyl)acetamide has a molecular weight of 377.47 g/mol, XLogP of 4.14, 6 rotatable bonds, 1 hydrogen bond donors, and 5 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-(2-phenylethyl)acetamide is sourced from PubChem (CID 2014844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).