phenyl 2-[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanesulfonate

C16H19NO3S2 — CID 32973870

IUPACphenyl 2-[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanesulfonate
SMILESC[C@@H]1c2ccsc2CCN1CCS(=O)(=O)Oc1ccccc1
InChIInChI=1S/C16H19NO3S2/c1-13-15-8-11-21-16(15)7-9-17(13)10-12-22(18,19)20-14-5-3-2-4-6-14/h2-6,8,11,13H,7,9-10,12H2,1H3/t13-/m1/s1
InChIKeyUSJOKKJLVNGKSX-CYBMUJFWSA-N
MW337.47 g/mol
LogP3.08
Rot. Bonds5

About phenyl 2-[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanesulfonate

phenyl 2-[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanesulfonate (PubChem CID 32973870) has the molecular formula C16H19NO3S2 and a molecular weight of 337.47 g/mol. Its IUPAC name is phenyl 2-[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanesulfonate.

Molecular Properties

Compound Namephenyl 2-[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanesulfonate
PubChem CID32973870
Molecular FormulaC16H19NO3S2
Molecular Weight337.47 g/mol
Exact Mass337.08
IUPAC Namephenyl 2-[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanesulfonate
SMILESC[C@@H]1c2ccsc2CCN1CCS(=O)(=O)Oc1ccccc1
InChIInChI=1S/C16H19NO3S2/c1-13-15-8-11-21-16(15)7-9-17(13)10-12-22(18,19)20-14-5-3-2-4-6-14/h2-6,8,11,13H,7,9-10,12H2,1H3/t13-/m1/s1
InChIKeyUSJOKKJLVNGKSX-CYBMUJFWSA-N
XLogP3.08
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.47
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of phenyl 2-[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanesulfonate?
The IUPAC name of phenyl 2-[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanesulfonate (CID 32973870) is phenyl 2-[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanesulfonate.
What is the SMILES notation for phenyl 2-[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanesulfonate?
The canonical SMILES for phenyl 2-[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanesulfonate is C[C@@H]1c2ccsc2CCN1CCS(=O)(=O)Oc1ccccc1.
What is the InChIKey of phenyl 2-[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanesulfonate?
The InChIKey is USJOKKJLVNGKSX-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H19NO3S2/c1-13-15-8-11-21-16(15)7-9-17(13)10-12-22(18,19)20-14-5-3-2-4-6-14/h2-6,8,11,13H,7,9-10,12H2,1H3/t13-/m1/s1.
What are the key properties of phenyl 2-[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanesulfonate?
phenyl 2-[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanesulfonate has a molecular weight of 337.47 g/mol, XLogP of 3.08, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 2-[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanesulfonate is sourced from PubChem (CID 32973870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).