methyl 4-chloro-5-(7H-purin-8-yl)thiophene-3-carboxylate

C11H7ClN4O2S — CID 167917296

IUPACmethyl 4-chloro-5-(7H-purin-8-yl)thiophene-3-carboxylate
SMILESCOC(=O)c1csc(-c2nc3ncncc3[nH]2)c1Cl
InChIInChI=1S/C11H7ClN4O2S/c1-18-11(17)5-3-19-8(7(5)12)10-15-6-2-13-4-14-9(6)16-10/h2-4H,1H3,(H,13,14,15,16)
InChIKeyCZJNIQXLTCTEJN-UHFFFAOYSA-N
MW294.72 g/mol
LogP2.52
Rot. Bonds2

About methyl 4-chloro-5-(7H-purin-8-yl)thiophene-3-carboxylate

methyl 4-chloro-5-(7H-purin-8-yl)thiophene-3-carboxylate (PubChem CID 167917296) has the molecular formula C11H7ClN4O2S and a molecular weight of 294.72 g/mol. Its IUPAC name is methyl 4-chloro-5-(7H-purin-8-yl)thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-chloro-5-(7H-purin-8-yl)thiophene-3-carboxylate
PubChem CID167917296
Molecular FormulaC11H7ClN4O2S
Molecular Weight294.72 g/mol
Exact Mass294.00
IUPAC Namemethyl 4-chloro-5-(7H-purin-8-yl)thiophene-3-carboxylate
SMILESCOC(=O)c1csc(-c2nc3ncncc3[nH]2)c1Cl
InChIInChI=1S/C11H7ClN4O2S/c1-18-11(17)5-3-19-8(7(5)12)10-15-6-2-13-4-14-9(6)16-10/h2-4H,1H3,(H,13,14,15,16)
InChIKeyCZJNIQXLTCTEJN-UHFFFAOYSA-N
XLogP2.52
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.72
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-5-(7H-purin-8-yl)thiophene-3-carboxylate?
The IUPAC name of methyl 4-chloro-5-(7H-purin-8-yl)thiophene-3-carboxylate (CID 167917296) is methyl 4-chloro-5-(7H-purin-8-yl)thiophene-3-carboxylate.
What is the SMILES notation for methyl 4-chloro-5-(7H-purin-8-yl)thiophene-3-carboxylate?
The canonical SMILES for methyl 4-chloro-5-(7H-purin-8-yl)thiophene-3-carboxylate is COC(=O)c1csc(-c2nc3ncncc3[nH]2)c1Cl.
What is the InChIKey of methyl 4-chloro-5-(7H-purin-8-yl)thiophene-3-carboxylate?
The InChIKey is CZJNIQXLTCTEJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7ClN4O2S/c1-18-11(17)5-3-19-8(7(5)12)10-15-6-2-13-4-14-9(6)16-10/h2-4H,1H3,(H,13,14,15,16).
What are the key properties of methyl 4-chloro-5-(7H-purin-8-yl)thiophene-3-carboxylate?
methyl 4-chloro-5-(7H-purin-8-yl)thiophene-3-carboxylate has a molecular weight of 294.72 g/mol, XLogP of 2.52, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-5-(7H-purin-8-yl)thiophene-3-carboxylate is sourced from PubChem (CID 167917296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).