N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-[1]benzofuro[3,2-d]pyrimidin-4-amine

C14H11N3O3S — CID 4789857

IUPACN-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-[1]benzofuro[3,2-d]pyrimidin-4-amine
SMILESO=S1(=O)C=CC(Nc2ncnc3c2oc2ccccc23)C1
InChIInChI=1S/C14H11N3O3S/c18-21(19)6-5-9(7-21)17-14-13-12(15-8-16-14)10-3-1-2-4-11(10)20-13/h1-6,8-9H,7H2,(H,15,16,17)
InChIKeyQORPTRUONQACLT-UHFFFAOYSA-N
MW301.33 g/mol
LogP2.10
Rot. Bonds2

About N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-[1]benzofuro[3,2-d]pyrimidin-4-amine

N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-[1]benzofuro[3,2-d]pyrimidin-4-amine (PubChem CID 4789857) has the molecular formula C14H11N3O3S and a molecular weight of 301.33 g/mol. Its IUPAC name is N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-[1]benzofuro[3,2-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-[1]benzofuro[3,2-d]pyrimidin-4-amine
PubChem CID4789857
Molecular FormulaC14H11N3O3S
Molecular Weight301.33 g/mol
Exact Mass301.05
IUPAC NameN-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-[1]benzofuro[3,2-d]pyrimidin-4-amine
SMILESO=S1(=O)C=CC(Nc2ncnc3c2oc2ccccc23)C1
InChIInChI=1S/C14H11N3O3S/c18-21(19)6-5-9(7-21)17-14-13-12(15-8-16-14)10-3-1-2-4-11(10)20-13/h1-6,8-9H,7H2,(H,15,16,17)
InChIKeyQORPTRUONQACLT-UHFFFAOYSA-N
XLogP2.10
TPSA85.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.33
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-[1]benzofuro[3,2-d]pyrimidin-4-amine?
The IUPAC name of N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-[1]benzofuro[3,2-d]pyrimidin-4-amine (CID 4789857) is N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-[1]benzofuro[3,2-d]pyrimidin-4-amine.
What is the SMILES notation for N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-[1]benzofuro[3,2-d]pyrimidin-4-amine?
The canonical SMILES for N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-[1]benzofuro[3,2-d]pyrimidin-4-amine is O=S1(=O)C=CC(Nc2ncnc3c2oc2ccccc23)C1.
What is the InChIKey of N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-[1]benzofuro[3,2-d]pyrimidin-4-amine?
The InChIKey is QORPTRUONQACLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O3S/c18-21(19)6-5-9(7-21)17-14-13-12(15-8-16-14)10-3-1-2-4-11(10)20-13/h1-6,8-9H,7H2,(H,15,16,17).
What are the key properties of N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-[1]benzofuro[3,2-d]pyrimidin-4-amine?
N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-[1]benzofuro[3,2-d]pyrimidin-4-amine has a molecular weight of 301.33 g/mol, XLogP of 2.10, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-[1]benzofuro[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 4789857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).