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

C17H12N4OS — CID 66549529

IUPAC3-(4-amino-[1]benzothiolo[3,2-d]pyrimidin-7-yl)benzamide
SMILESNC(=O)c1cccc(-c2ccc3c(c2)sc2c(N)ncnc23)c1
InChIInChI=1S/C17H12N4OS/c18-16-15-14(20-8-21-16)12-5-4-10(7-13(12)23-15)9-2-1-3-11(6-9)17(19)22/h1-8H,(H2,19,22)(H2,18,20,21)
InChIKeyIWAGHIAOERSNDT-UHFFFAOYSA-N
MW320.38 g/mol
LogP3.19
Rot. Bonds2

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

3-(4-amino-[1]benzothiolo[3,2-d]pyrimidin-7-yl)benzamide (PubChem CID 66549529) has the molecular formula C17H12N4OS and a molecular weight of 320.38 g/mol. Its IUPAC name is 3-(4-amino-[1]benzothiolo[3,2-d]pyrimidin-7-yl)benzamide.

Molecular Properties

Compound Name3-(4-amino-[1]benzothiolo[3,2-d]pyrimidin-7-yl)benzamide
PubChem CID66549529
Molecular FormulaC17H12N4OS
Molecular Weight320.38 g/mol
Exact Mass320.07
IUPAC Name3-(4-amino-[1]benzothiolo[3,2-d]pyrimidin-7-yl)benzamide
SMILESNC(=O)c1cccc(-c2ccc3c(c2)sc2c(N)ncnc23)c1
InChIInChI=1S/C17H12N4OS/c18-16-15-14(20-8-21-16)12-5-4-10(7-13(12)23-15)9-2-1-3-11(6-9)17(19)22/h1-8H,(H2,19,22)(H2,18,20,21)
InChIKeyIWAGHIAOERSNDT-UHFFFAOYSA-N
XLogP3.19
TPSA94.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.38
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-amino-[1]benzothiolo[3,2-d]pyrimidin-7-yl)benzamide?
The IUPAC name of 3-(4-amino-[1]benzothiolo[3,2-d]pyrimidin-7-yl)benzamide (CID 66549529) is 3-(4-amino-[1]benzothiolo[3,2-d]pyrimidin-7-yl)benzamide.
What is the SMILES notation for 3-(4-amino-[1]benzothiolo[3,2-d]pyrimidin-7-yl)benzamide?
The canonical SMILES for 3-(4-amino-[1]benzothiolo[3,2-d]pyrimidin-7-yl)benzamide is NC(=O)c1cccc(-c2ccc3c(c2)sc2c(N)ncnc23)c1.
What is the InChIKey of 3-(4-amino-[1]benzothiolo[3,2-d]pyrimidin-7-yl)benzamide?
The InChIKey is IWAGHIAOERSNDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N4OS/c18-16-15-14(20-8-21-16)12-5-4-10(7-13(12)23-15)9-2-1-3-11(6-9)17(19)22/h1-8H,(H2,19,22)(H2,18,20,21).
What are the key properties of 3-(4-amino-[1]benzothiolo[3,2-d]pyrimidin-7-yl)benzamide?
3-(4-amino-[1]benzothiolo[3,2-d]pyrimidin-7-yl)benzamide has a molecular weight of 320.38 g/mol, XLogP of 3.19, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-amino-[1]benzothiolo[3,2-d]pyrimidin-7-yl)benzamide is sourced from PubChem (CID 66549529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).