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

C24H19N5OS — CID 70812857

IUPAC3-(4-amino-[1]benzothiolo[3,2-d]pyrimidin-7-yl)-N-(2-pyridin-3-ylethyl)benzamide
SMILESNc1ncnc2c1sc1cc(-c3cccc(C(=O)NCCc4cccnc4)c3)ccc12
InChIInChI=1S/C24H19N5OS/c25-23-22-21(28-14-29-23)19-7-6-17(12-20(19)31-22)16-4-1-5-18(11-16)24(30)27-10-8-15-3-2-9-26-13-15/h1-7,9,11-14H,8,10H2,(H,27,30)(H2,25,28,29)
InChIKeyCWTWMAPTTBKMQQ-UHFFFAOYSA-N
MW425.52 g/mol
LogP4.46
Rot. Bonds5

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

3-(4-amino-[1]benzothiolo[3,2-d]pyrimidin-7-yl)-N-(2-pyridin-3-ylethyl)benzamide (PubChem CID 70812857) has the molecular formula C24H19N5OS and a molecular weight of 425.52 g/mol. Its IUPAC name is 3-(4-amino-[1]benzothiolo[3,2-d]pyrimidin-7-yl)-N-(2-pyridin-3-ylethyl)benzamide.

Molecular Properties

Compound Name3-(4-amino-[1]benzothiolo[3,2-d]pyrimidin-7-yl)-N-(2-pyridin-3-ylethyl)benzamide
PubChem CID70812857
Molecular FormulaC24H19N5OS
Molecular Weight425.52 g/mol
Exact Mass425.13
IUPAC Name3-(4-amino-[1]benzothiolo[3,2-d]pyrimidin-7-yl)-N-(2-pyridin-3-ylethyl)benzamide
SMILESNc1ncnc2c1sc1cc(-c3cccc(C(=O)NCCc4cccnc4)c3)ccc12
InChIInChI=1S/C24H19N5OS/c25-23-22-21(28-14-29-23)19-7-6-17(12-20(19)31-22)16-4-1-5-18(11-16)24(30)27-10-8-15-3-2-9-26-13-15/h1-7,9,11-14H,8,10H2,(H,27,30)(H2,25,28,29)
InChIKeyCWTWMAPTTBKMQQ-UHFFFAOYSA-N
XLogP4.46
TPSA93.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.52
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(4-amino-[1]benzothiolo[3,2-d]pyrimidin-7-yl)-N-(2-pyridin-3-ylethyl)benzamide?
The IUPAC name of 3-(4-amino-[1]benzothiolo[3,2-d]pyrimidin-7-yl)-N-(2-pyridin-3-ylethyl)benzamide (CID 70812857) is 3-(4-amino-[1]benzothiolo[3,2-d]pyrimidin-7-yl)-N-(2-pyridin-3-ylethyl)benzamide.
What is the SMILES notation for 3-(4-amino-[1]benzothiolo[3,2-d]pyrimidin-7-yl)-N-(2-pyridin-3-ylethyl)benzamide?
The canonical SMILES for 3-(4-amino-[1]benzothiolo[3,2-d]pyrimidin-7-yl)-N-(2-pyridin-3-ylethyl)benzamide is Nc1ncnc2c1sc1cc(-c3cccc(C(=O)NCCc4cccnc4)c3)ccc12.
What is the InChIKey of 3-(4-amino-[1]benzothiolo[3,2-d]pyrimidin-7-yl)-N-(2-pyridin-3-ylethyl)benzamide?
The InChIKey is CWTWMAPTTBKMQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N5OS/c25-23-22-21(28-14-29-23)19-7-6-17(12-20(19)31-22)16-4-1-5-18(11-16)24(30)27-10-8-15-3-2-9-26-13-15/h1-7,9,11-14H,8,10H2,(H,27,30)(H2,25,28,29).
What are the key properties of 3-(4-amino-[1]benzothiolo[3,2-d]pyrimidin-7-yl)-N-(2-pyridin-3-ylethyl)benzamide?
3-(4-amino-[1]benzothiolo[3,2-d]pyrimidin-7-yl)-N-(2-pyridin-3-ylethyl)benzamide has a molecular weight of 425.52 g/mol, XLogP of 4.46, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-amino-[1]benzothiolo[3,2-d]pyrimidin-7-yl)-N-(2-pyridin-3-ylethyl)benzamide is sourced from PubChem (CID 70812857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).