methyl 2-[[2-[[2-(dimethylamino)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetyl]amino]benzoate

C17H17N5O3S2 — CID 52999413

IUPACmethyl 2-[[2-[[2-(dimethylamino)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CSc1ncnc2nc(N(C)C)sc12
InChIInChI=1S/C17H17N5O3S2/c1-22(2)17-21-14-13(27-17)15(19-9-18-14)26-8-12(23)20-11-7-5-4-6-10(11)16(24)25-3/h4-7,9H,8H2,1-3H3,(H,20,23)
InChIKeyMKYZXZFQSAGZSQ-UHFFFAOYSA-N
MW403.49 g/mol
LogP2.67
Rot. Bonds6

About methyl 2-[[2-[[2-(dimethylamino)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetyl]amino]benzoate

methyl 2-[[2-[[2-(dimethylamino)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetyl]amino]benzoate (PubChem CID 52999413) has the molecular formula C17H17N5O3S2 and a molecular weight of 403.49 g/mol. Its IUPAC name is methyl 2-[[2-[[2-(dimethylamino)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-[[2-(dimethylamino)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetyl]amino]benzoate
PubChem CID52999413
Molecular FormulaC17H17N5O3S2
Molecular Weight403.49 g/mol
Exact Mass403.08
IUPAC Namemethyl 2-[[2-[[2-(dimethylamino)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CSc1ncnc2nc(N(C)C)sc12
InChIInChI=1S/C17H17N5O3S2/c1-22(2)17-21-14-13(27-17)15(19-9-18-14)26-8-12(23)20-11-7-5-4-6-10(11)16(24)25-3/h4-7,9H,8H2,1-3H3,(H,20,23)
InChIKeyMKYZXZFQSAGZSQ-UHFFFAOYSA-N
XLogP2.67
TPSA97.31 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.49
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 2-[[2-[[2-(dimethylamino)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetyl]amino]benzoate with MolForge

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Related Compounds

methyl 2-[[2-[[2-[(3S)-3-methylpiperidin-1-yl]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetyl]amino]benzoate
CID 93072186
2-[[2-[benzyl(methyl)amino]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]-N-(2-ethoxyphenyl)acetamide
CID 52999862
2-[[2-(dimethylamino)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 53073720
2-[[2-[benzyl(methyl)amino]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]-N-phenylacetamide
CID 52999806
N-(1,3-benzodioxol-5-yl)-2-[[2-(dimethylamino)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetamide
CID 52999409
2-[[2-[benzyl(methyl)amino]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]-N-(3,5-dimethoxyphenyl)acetamide
CID 52999815
N-[2-(4-chlorophenyl)ethyl]-2-[[2-(dimethylamino)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetamide
CID 52999443
methyl 2-[[2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]amino]benzoate
CID 1156706
2-[[2-[benzyl(methyl)amino]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]-N-(4-chlorophenyl)acetamide
CID 52999810
2-[[2-[[2-[(3R)-3-methylpiperidin-1-yl]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetyl]amino]benzamide
CID 51695303
methyl 2-[[2-(4-methylpyrimidin-2-yl)sulfanylacetyl]amino]benzoate
CID 901165
methyl 2-[[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetyl]amino]benzoate
CID 2533012

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[[2-(dimethylamino)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetyl]amino]benzoate?
The IUPAC name of methyl 2-[[2-[[2-(dimethylamino)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetyl]amino]benzoate (CID 52999413) is methyl 2-[[2-[[2-(dimethylamino)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[2-[[2-(dimethylamino)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for methyl 2-[[2-[[2-(dimethylamino)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)CSc1ncnc2nc(N(C)C)sc12.
What is the InChIKey of methyl 2-[[2-[[2-(dimethylamino)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetyl]amino]benzoate?
The InChIKey is MKYZXZFQSAGZSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O3S2/c1-22(2)17-21-14-13(27-17)15(19-9-18-14)26-8-12(23)20-11-7-5-4-6-10(11)16(24)25-3/h4-7,9H,8H2,1-3H3,(H,20,23).
What are the key properties of methyl 2-[[2-[[2-(dimethylamino)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetyl]amino]benzoate?
methyl 2-[[2-[[2-(dimethylamino)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetyl]amino]benzoate has a molecular weight of 403.49 g/mol, XLogP of 2.67, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[[2-(dimethylamino)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 52999413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).