5-(1-ethylpyrazol-4-yl)sulfonyl-6,7-dihydro-4H-thieno[3,2-c]pyridine;hydrochloride

C12H16ClN3O2S2 — CID 91623589

IUPAC5-(1-ethylpyrazol-4-yl)sulfonyl-6,7-dihydro-4H-thieno[3,2-c]pyridine;hydrochloride
SMILESCCn1cc(S(=O)(=O)N2CCc3sccc3C2)cn1.Cl
InChIInChI=1S/C12H15N3O2S2.ClH/c1-2-14-9-11(7-13-14)19(16,17)15-5-3-12-10(8-15)4-6-18-12;/h4,6-7,9H,2-3,5,8H2,1H3;1H
InChIKeyVLCFIGYODXYWTO-UHFFFAOYSA-N
MW333.87 g/mol
LogP2.13
Rot. Bonds3

About 5-(1-ethylpyrazol-4-yl)sulfonyl-6,7-dihydro-4H-thieno[3,2-c]pyridine;hydrochloride

5-(1-ethylpyrazol-4-yl)sulfonyl-6,7-dihydro-4H-thieno[3,2-c]pyridine;hydrochloride (PubChem CID 91623589) has the molecular formula C12H16ClN3O2S2 and a molecular weight of 333.87 g/mol. Its IUPAC name is 5-(1-ethylpyrazol-4-yl)sulfonyl-6,7-dihydro-4H-thieno[3,2-c]pyridine;hydrochloride.

Molecular Properties

Compound Name5-(1-ethylpyrazol-4-yl)sulfonyl-6,7-dihydro-4H-thieno[3,2-c]pyridine;hydrochloride
PubChem CID91623589
Molecular FormulaC12H16ClN3O2S2
Molecular Weight333.87 g/mol
Exact Mass333.04
IUPAC Name5-(1-ethylpyrazol-4-yl)sulfonyl-6,7-dihydro-4H-thieno[3,2-c]pyridine;hydrochloride
SMILESCCn1cc(S(=O)(=O)N2CCc3sccc3C2)cn1.Cl
InChIInChI=1S/C12H15N3O2S2.ClH/c1-2-14-9-11(7-13-14)19(16,17)15-5-3-12-10(8-15)4-6-18-12;/h4,6-7,9H,2-3,5,8H2,1H3;1H
InChIKeyVLCFIGYODXYWTO-UHFFFAOYSA-N
XLogP2.13
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.87
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(1-ethylpyrazol-4-yl)sulfonyl-6,7-dihydro-4H-thieno[3,2-c]pyridine;hydrochloride?
The IUPAC name of 5-(1-ethylpyrazol-4-yl)sulfonyl-6,7-dihydro-4H-thieno[3,2-c]pyridine;hydrochloride (CID 91623589) is 5-(1-ethylpyrazol-4-yl)sulfonyl-6,7-dihydro-4H-thieno[3,2-c]pyridine;hydrochloride.
What is the SMILES notation for 5-(1-ethylpyrazol-4-yl)sulfonyl-6,7-dihydro-4H-thieno[3,2-c]pyridine;hydrochloride?
The canonical SMILES for 5-(1-ethylpyrazol-4-yl)sulfonyl-6,7-dihydro-4H-thieno[3,2-c]pyridine;hydrochloride is CCn1cc(S(=O)(=O)N2CCc3sccc3C2)cn1.Cl.
What is the InChIKey of 5-(1-ethylpyrazol-4-yl)sulfonyl-6,7-dihydro-4H-thieno[3,2-c]pyridine;hydrochloride?
The InChIKey is VLCFIGYODXYWTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2S2.ClH/c1-2-14-9-11(7-13-14)19(16,17)15-5-3-12-10(8-15)4-6-18-12;/h4,6-7,9H,2-3,5,8H2,1H3;1H.
What are the key properties of 5-(1-ethylpyrazol-4-yl)sulfonyl-6,7-dihydro-4H-thieno[3,2-c]pyridine;hydrochloride?
5-(1-ethylpyrazol-4-yl)sulfonyl-6,7-dihydro-4H-thieno[3,2-c]pyridine;hydrochloride has a molecular weight of 333.87 g/mol, XLogP of 2.13, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-ethylpyrazol-4-yl)sulfonyl-6,7-dihydro-4H-thieno[3,2-c]pyridine;hydrochloride is sourced from PubChem (CID 91623589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).