(7aS)-5,6,7,7a-tetrahydro-4H-thieno[3,2-c]pyridin-2-one;hydrochloride

C7H10ClNOS — CID 91669555

IUPAC(7aS)-5,6,7,7a-tetrahydro-4H-thieno[3,2-c]pyridin-2-one;hydrochloride
SMILESCl.O=C1C=C2CNCC[C@@H]2S1
InChIInChI=1S/C7H9NOS.ClH/c9-7-3-5-4-8-2-1-6(5)10-7;/h3,6,8H,1-2,4H2;1H/t6-;/m0./s1
InChIKeyPUQKTVAKLPDUAW-RGMNGODLSA-N
MW191.68 g/mol
LogP0.97
Rot. Bonds

About (7aS)-5,6,7,7a-tetrahydro-4H-thieno[3,2-c]pyridin-2-one;hydrochloride

(7aS)-5,6,7,7a-tetrahydro-4H-thieno[3,2-c]pyridin-2-one;hydrochloride (PubChem CID 91669555) has the molecular formula C7H10ClNOS and a molecular weight of 191.68 g/mol. Its IUPAC name is (7aS)-5,6,7,7a-tetrahydro-4H-thieno[3,2-c]pyridin-2-one;hydrochloride.

Molecular Properties

Compound Name(7aS)-5,6,7,7a-tetrahydro-4H-thieno[3,2-c]pyridin-2-one;hydrochloride
PubChem CID91669555
Molecular FormulaC7H10ClNOS
Molecular Weight191.68 g/mol
Exact Mass191.02
IUPAC Name(7aS)-5,6,7,7a-tetrahydro-4H-thieno[3,2-c]pyridin-2-one;hydrochloride
SMILESCl.O=C1C=C2CNCC[C@@H]2S1
InChIInChI=1S/C7H9NOS.ClH/c9-7-3-5-4-8-2-1-6(5)10-7;/h3,6,8H,1-2,4H2;1H/t6-;/m0./s1
InChIKeyPUQKTVAKLPDUAW-RGMNGODLSA-N
XLogP0.97
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.68
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (7aS)-5,6,7,7a-tetrahydro-4H-thieno[3,2-c]pyridin-2-one;hydrochloride?
The IUPAC name of (7aS)-5,6,7,7a-tetrahydro-4H-thieno[3,2-c]pyridin-2-one;hydrochloride (CID 91669555) is (7aS)-5,6,7,7a-tetrahydro-4H-thieno[3,2-c]pyridin-2-one;hydrochloride.
What is the SMILES notation for (7aS)-5,6,7,7a-tetrahydro-4H-thieno[3,2-c]pyridin-2-one;hydrochloride?
The canonical SMILES for (7aS)-5,6,7,7a-tetrahydro-4H-thieno[3,2-c]pyridin-2-one;hydrochloride is Cl.O=C1C=C2CNCC[C@@H]2S1.
What is the InChIKey of (7aS)-5,6,7,7a-tetrahydro-4H-thieno[3,2-c]pyridin-2-one;hydrochloride?
The InChIKey is PUQKTVAKLPDUAW-RGMNGODLSA-N. The full InChI is InChI=1S/C7H9NOS.ClH/c9-7-3-5-4-8-2-1-6(5)10-7;/h3,6,8H,1-2,4H2;1H/t6-;/m0./s1.
What are the key properties of (7aS)-5,6,7,7a-tetrahydro-4H-thieno[3,2-c]pyridin-2-one;hydrochloride?
(7aS)-5,6,7,7a-tetrahydro-4H-thieno[3,2-c]pyridin-2-one;hydrochloride has a molecular weight of 191.68 g/mol, XLogP of 0.97, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7aS)-5,6,7,7a-tetrahydro-4H-thieno[3,2-c]pyridin-2-one;hydrochloride is sourced from PubChem (CID 91669555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).