1-[4-(4-amino-[1]benzothiolo[3,2-d]pyrimidin-7-yl)phenyl]ethanone

C18H13N3OS — CID 66550763

IUPAC1-[4-(4-amino-[1]benzothiolo[3,2-d]pyrimidin-7-yl)phenyl]ethanone
SMILESCC(=O)c1ccc(-c2ccc3c(c2)sc2c(N)ncnc23)cc1
InChIInChI=1S/C18H13N3OS/c1-10(22)11-2-4-12(5-3-11)13-6-7-14-15(8-13)23-17-16(14)20-9-21-18(17)19/h2-9H,1H3,(H2,19,20,21)
InChIKeyXNTMMYCKZNCGSD-UHFFFAOYSA-N
MW319.39 g/mol
LogP4.30
Rot. Bonds2

About 1-[4-(4-amino-[1]benzothiolo[3,2-d]pyrimidin-7-yl)phenyl]ethanone

1-[4-(4-amino-[1]benzothiolo[3,2-d]pyrimidin-7-yl)phenyl]ethanone (PubChem CID 66550763) has the molecular formula C18H13N3OS and a molecular weight of 319.39 g/mol. Its IUPAC name is 1-[4-(4-amino-[1]benzothiolo[3,2-d]pyrimidin-7-yl)phenyl]ethanone.

Molecular Properties

Compound Name1-[4-(4-amino-[1]benzothiolo[3,2-d]pyrimidin-7-yl)phenyl]ethanone
PubChem CID66550763
Molecular FormulaC18H13N3OS
Molecular Weight319.39 g/mol
Exact Mass319.08
IUPAC Name1-[4-(4-amino-[1]benzothiolo[3,2-d]pyrimidin-7-yl)phenyl]ethanone
SMILESCC(=O)c1ccc(-c2ccc3c(c2)sc2c(N)ncnc23)cc1
InChIInChI=1S/C18H13N3OS/c1-10(22)11-2-4-12(5-3-11)13-6-7-14-15(8-13)23-17-16(14)20-9-21-18(17)19/h2-9H,1H3,(H2,19,20,21)
InChIKeyXNTMMYCKZNCGSD-UHFFFAOYSA-N
XLogP4.30
TPSA68.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.39
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-amino-[1]benzothiolo[3,2-d]pyrimidin-7-yl)phenyl]ethanone?
The IUPAC name of 1-[4-(4-amino-[1]benzothiolo[3,2-d]pyrimidin-7-yl)phenyl]ethanone (CID 66550763) is 1-[4-(4-amino-[1]benzothiolo[3,2-d]pyrimidin-7-yl)phenyl]ethanone.
What is the SMILES notation for 1-[4-(4-amino-[1]benzothiolo[3,2-d]pyrimidin-7-yl)phenyl]ethanone?
The canonical SMILES for 1-[4-(4-amino-[1]benzothiolo[3,2-d]pyrimidin-7-yl)phenyl]ethanone is CC(=O)c1ccc(-c2ccc3c(c2)sc2c(N)ncnc23)cc1.
What is the InChIKey of 1-[4-(4-amino-[1]benzothiolo[3,2-d]pyrimidin-7-yl)phenyl]ethanone?
The InChIKey is XNTMMYCKZNCGSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3OS/c1-10(22)11-2-4-12(5-3-11)13-6-7-14-15(8-13)23-17-16(14)20-9-21-18(17)19/h2-9H,1H3,(H2,19,20,21).
What are the key properties of 1-[4-(4-amino-[1]benzothiolo[3,2-d]pyrimidin-7-yl)phenyl]ethanone?
1-[4-(4-amino-[1]benzothiolo[3,2-d]pyrimidin-7-yl)phenyl]ethanone has a molecular weight of 319.39 g/mol, XLogP of 4.30, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-amino-[1]benzothiolo[3,2-d]pyrimidin-7-yl)phenyl]ethanone is sourced from PubChem (CID 66550763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).