tert-butyl 2-[[3-(4-amino-[1]benzothiolo[3,2-d]pyrimidin-7-yl)benzoyl]amino]acetate

C23H22N4O3S — CID 70812945

IUPACtert-butyl 2-[[3-(4-amino-[1]benzothiolo[3,2-d]pyrimidin-7-yl)benzoyl]amino]acetate
SMILESCC(C)(C)OC(=O)CNC(=O)c1cccc(-c2ccc3c(c2)sc2c(N)ncnc23)c1
InChIInChI=1S/C23H22N4O3S/c1-23(2,3)30-18(28)11-25-22(29)15-6-4-5-13(9-15)14-7-8-16-17(10-14)31-20-19(16)26-12-27-21(20)24/h4-10,12H,11H2,1-3H3,(H,25,29)(H2,24,26,27)
InChIKeyJZHWISJMQFBABF-UHFFFAOYSA-N
MW434.52 g/mol
LogP4.17
Rot. Bonds4

About tert-butyl 2-[[3-(4-amino-[1]benzothiolo[3,2-d]pyrimidin-7-yl)benzoyl]amino]acetate

tert-butyl 2-[[3-(4-amino-[1]benzothiolo[3,2-d]pyrimidin-7-yl)benzoyl]amino]acetate (PubChem CID 70812945) has the molecular formula C23H22N4O3S and a molecular weight of 434.52 g/mol. Its IUPAC name is tert-butyl 2-[[3-(4-amino-[1]benzothiolo[3,2-d]pyrimidin-7-yl)benzoyl]amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[3-(4-amino-[1]benzothiolo[3,2-d]pyrimidin-7-yl)benzoyl]amino]acetate
PubChem CID70812945
Molecular FormulaC23H22N4O3S
Molecular Weight434.52 g/mol
Exact Mass434.14
IUPAC Nametert-butyl 2-[[3-(4-amino-[1]benzothiolo[3,2-d]pyrimidin-7-yl)benzoyl]amino]acetate
SMILESCC(C)(C)OC(=O)CNC(=O)c1cccc(-c2ccc3c(c2)sc2c(N)ncnc23)c1
InChIInChI=1S/C23H22N4O3S/c1-23(2,3)30-18(28)11-25-22(29)15-6-4-5-13(9-15)14-7-8-16-17(10-14)31-20-19(16)26-12-27-21(20)24/h4-10,12H,11H2,1-3H3,(H,25,29)(H2,24,26,27)
InChIKeyJZHWISJMQFBABF-UHFFFAOYSA-N
XLogP4.17
TPSA107.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.52
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl 2-[(3-aminobenzoyl)amino]acetate
CID 20745560
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tert-butyl 3-oxo-3-(3-pyrimidin-2-ylphenyl)propanoate
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tert-butyl 2-[(2-fluoro-4-phenylbenzoyl)amino]acetate
CID 169197777
tert-butyl 2-[[3-(4-methylpiperazin-1-yl)benzoyl]amino]acetate
CID 69161819
tert-butyl N-[4-(4-aminoquinazolin-6-yl)phenyl]carbamate
CID 72705111
tert-butyl 2-[(4-methoxybenzoyl)amino]acetate
CID 135045716
tert-butyl azulene-5-carboxylate
CID 67371592
tert-butyl 3-[[3-[5-(4-carbamimidoylphenyl)-1,2,4-oxadiazol-3-yl]benzoyl]amino]propanoate
CID 11037474
tert-butyl 4-[4-amino-5-[3-(benzylcarbamoyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate
CID 69333964
methyl 2-[[3-[4-(chloromethyl)-1,3-thiazol-2-yl]benzoyl]amino]acetate
CID 43320084
3-phenyl-N-(pyridin-2-ylmethyl)benzamide
CID 110724423

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[3-(4-amino-[1]benzothiolo[3,2-d]pyrimidin-7-yl)benzoyl]amino]acetate?
The IUPAC name of tert-butyl 2-[[3-(4-amino-[1]benzothiolo[3,2-d]pyrimidin-7-yl)benzoyl]amino]acetate (CID 70812945) is tert-butyl 2-[[3-(4-amino-[1]benzothiolo[3,2-d]pyrimidin-7-yl)benzoyl]amino]acetate.
What is the SMILES notation for tert-butyl 2-[[3-(4-amino-[1]benzothiolo[3,2-d]pyrimidin-7-yl)benzoyl]amino]acetate?
The canonical SMILES for tert-butyl 2-[[3-(4-amino-[1]benzothiolo[3,2-d]pyrimidin-7-yl)benzoyl]amino]acetate is CC(C)(C)OC(=O)CNC(=O)c1cccc(-c2ccc3c(c2)sc2c(N)ncnc23)c1.
What is the InChIKey of tert-butyl 2-[[3-(4-amino-[1]benzothiolo[3,2-d]pyrimidin-7-yl)benzoyl]amino]acetate?
The InChIKey is JZHWISJMQFBABF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O3S/c1-23(2,3)30-18(28)11-25-22(29)15-6-4-5-13(9-15)14-7-8-16-17(10-14)31-20-19(16)26-12-27-21(20)24/h4-10,12H,11H2,1-3H3,(H,25,29)(H2,24,26,27).
What are the key properties of tert-butyl 2-[[3-(4-amino-[1]benzothiolo[3,2-d]pyrimidin-7-yl)benzoyl]amino]acetate?
tert-butyl 2-[[3-(4-amino-[1]benzothiolo[3,2-d]pyrimidin-7-yl)benzoyl]amino]acetate has a molecular weight of 434.52 g/mol, XLogP of 4.17, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[3-(4-amino-[1]benzothiolo[3,2-d]pyrimidin-7-yl)benzoyl]amino]acetate is sourced from PubChem (CID 70812945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).