(3-hydroxycyclobutyl)methyl 4-chlorothieno[2,3-c]pyridine-2-carboxylate

C13H12ClNO3S — CID 166252037

IUPAC(3-hydroxycyclobutyl)methyl 4-chlorothieno[2,3-c]pyridine-2-carboxylate
SMILESO=C(OCC1CC(O)C1)c1cc2c(Cl)cncc2s1
InChIInChI=1S/C13H12ClNO3S/c14-10-4-15-5-12-9(10)3-11(19-12)13(17)18-6-7-1-8(16)2-7/h3-5,7-8,16H,1-2,6H2
InChIKeyKGEHRQBPDLCPDU-UHFFFAOYSA-N
MW297.76 g/mol
LogP2.88
Rot. Bonds3

About (3-hydroxycyclobutyl)methyl 4-chlorothieno[2,3-c]pyridine-2-carboxylate

(3-hydroxycyclobutyl)methyl 4-chlorothieno[2,3-c]pyridine-2-carboxylate (PubChem CID 166252037) has the molecular formula C13H12ClNO3S and a molecular weight of 297.76 g/mol. Its IUPAC name is (3-hydroxycyclobutyl)methyl 4-chlorothieno[2,3-c]pyridine-2-carboxylate.

Molecular Properties

Compound Name(3-hydroxycyclobutyl)methyl 4-chlorothieno[2,3-c]pyridine-2-carboxylate
PubChem CID166252037
Molecular FormulaC13H12ClNO3S
Molecular Weight297.76 g/mol
Exact Mass297.02
IUPAC Name(3-hydroxycyclobutyl)methyl 4-chlorothieno[2,3-c]pyridine-2-carboxylate
SMILESO=C(OCC1CC(O)C1)c1cc2c(Cl)cncc2s1
InChIInChI=1S/C13H12ClNO3S/c14-10-4-15-5-12-9(10)3-11(19-12)13(17)18-6-7-1-8(16)2-7/h3-5,7-8,16H,1-2,6H2
InChIKeyKGEHRQBPDLCPDU-UHFFFAOYSA-N
XLogP2.88
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.76
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3-hydroxycyclobutyl)methyl 4-chlorothieno[2,3-c]pyridine-2-carboxylate?
The IUPAC name of (3-hydroxycyclobutyl)methyl 4-chlorothieno[2,3-c]pyridine-2-carboxylate (CID 166252037) is (3-hydroxycyclobutyl)methyl 4-chlorothieno[2,3-c]pyridine-2-carboxylate.
What is the SMILES notation for (3-hydroxycyclobutyl)methyl 4-chlorothieno[2,3-c]pyridine-2-carboxylate?
The canonical SMILES for (3-hydroxycyclobutyl)methyl 4-chlorothieno[2,3-c]pyridine-2-carboxylate is O=C(OCC1CC(O)C1)c1cc2c(Cl)cncc2s1.
What is the InChIKey of (3-hydroxycyclobutyl)methyl 4-chlorothieno[2,3-c]pyridine-2-carboxylate?
The InChIKey is KGEHRQBPDLCPDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClNO3S/c14-10-4-15-5-12-9(10)3-11(19-12)13(17)18-6-7-1-8(16)2-7/h3-5,7-8,16H,1-2,6H2.
What are the key properties of (3-hydroxycyclobutyl)methyl 4-chlorothieno[2,3-c]pyridine-2-carboxylate?
(3-hydroxycyclobutyl)methyl 4-chlorothieno[2,3-c]pyridine-2-carboxylate has a molecular weight of 297.76 g/mol, XLogP of 2.88, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxycyclobutyl)methyl 4-chlorothieno[2,3-c]pyridine-2-carboxylate is sourced from PubChem (CID 166252037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).