methyl 2-[(2-chloro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)amino]acetate

C13H10ClN3O2S — CID 95929140

IUPACmethyl 2-[(2-chloro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)amino]acetate
SMILESCOC(=O)CNc1nc(Cl)nc2c1sc1ccccc12
InChIInChI=1S/C13H10ClN3O2S/c1-19-9(18)6-15-12-11-10(16-13(14)17-12)7-4-2-3-5-8(7)20-11/h2-5H,6H2,1H3,(H,15,16,17)
InChIKeyVLJWXNDGWPYEIT-UHFFFAOYSA-N
MW307.76 g/mol
LogP3.08
Rot. Bonds3

About methyl 2-[(2-chloro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)amino]acetate

methyl 2-[(2-chloro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)amino]acetate (PubChem CID 95929140) has the molecular formula C13H10ClN3O2S and a molecular weight of 307.76 g/mol. Its IUPAC name is methyl 2-[(2-chloro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)amino]acetate.

Molecular Properties

Compound Namemethyl 2-[(2-chloro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)amino]acetate
PubChem CID95929140
Molecular FormulaC13H10ClN3O2S
Molecular Weight307.76 g/mol
Exact Mass307.02
IUPAC Namemethyl 2-[(2-chloro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)amino]acetate
SMILESCOC(=O)CNc1nc(Cl)nc2c1sc1ccccc12
InChIInChI=1S/C13H10ClN3O2S/c1-19-9(18)6-15-12-11-10(16-13(14)17-12)7-4-2-3-5-8(7)20-11/h2-5H,6H2,1H3,(H,15,16,17)
InChIKeyVLJWXNDGWPYEIT-UHFFFAOYSA-N
XLogP3.08
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.76
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-chloro-[1]benzothiolo[3,2-d]pyrimidin-4-amine
CID 130222145
methyl 2-[(4-methylphthalazin-1-yl)amino]acetate
CID 43419766
methyl 4-methoxy-[1]benzothiolo[3,2-b]pyridine-2-carboxylate
CID 10612292
2-chloro-4-dibenzothiophen-4-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 118544011
methyl 2-[[2-(ethylamino)quinazolin-4-yl]amino]acetate
CID 80777540
2-chloro-4-(4-phenylnaphthalen-1-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 118544075
4-(2-bromophenyl)-2-chloro-[1]benzothiolo[3,2-d]pyrimidine
CID 122490049
methyl 2-[(7-chloro-3-phenylisoquinolin-1-yl)amino]acetate
CID 122222202
ethyl 3-[(2-chloroquinazolin-4-yl)amino]propanoate
CID 62477868
ethyl 2-[(1-chloro-4-hydroxy-[1]benzothiolo[3,2-c]pyridine-3-carbonyl)amino]acetate
CID 58128822
methyl 2-(3-methyl-1-benzothiophen-2-yl)acetate
CID 70535480
methyl 4-[(3-chloro-1-benzothiophen-2-yl)methyl-methylamino]butanoate
CID 62012509

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-chloro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)amino]acetate?
The IUPAC name of methyl 2-[(2-chloro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)amino]acetate (CID 95929140) is methyl 2-[(2-chloro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)amino]acetate.
What is the SMILES notation for methyl 2-[(2-chloro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)amino]acetate?
The canonical SMILES for methyl 2-[(2-chloro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)amino]acetate is COC(=O)CNc1nc(Cl)nc2c1sc1ccccc12.
What is the InChIKey of methyl 2-[(2-chloro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)amino]acetate?
The InChIKey is VLJWXNDGWPYEIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClN3O2S/c1-19-9(18)6-15-12-11-10(16-13(14)17-12)7-4-2-3-5-8(7)20-11/h2-5H,6H2,1H3,(H,15,16,17).
What are the key properties of methyl 2-[(2-chloro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)amino]acetate?
methyl 2-[(2-chloro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)amino]acetate has a molecular weight of 307.76 g/mol, XLogP of 3.08, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-chloro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)amino]acetate is sourced from PubChem (CID 95929140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).