8-chloro-7-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione

C16H17ClN5O3S+ — CID 74486908

IUPAC8-chloro-7-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione
SMILESCN1C(=O)C2C(=NC(Cl)=[N+]2CC(=O)N2CCc3sccc3C2)N(C)C1=O
InChIInChI=1S/C16H17ClN5O3S/c1-19-13-12(14(24)20(2)16(19)25)22(15(17)18-13)8-11(23)21-5-3-10-9(7-21)4-6-26-10/h4,6,12H,3,5,7-8H2,1-2H3/q+1
InChIKeyDNDPGWMEBXEDDX-UHFFFAOYSA-N
MW394.86 g/mol
LogP0.54
Rot. Bonds2

About 8-chloro-7-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione

8-chloro-7-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione (PubChem CID 74486908) has the molecular formula C16H17ClN5O3S+ and a molecular weight of 394.86 g/mol. Its IUPAC name is 8-chloro-7-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione.

Molecular Properties

Compound Name8-chloro-7-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione
PubChem CID74486908
Molecular FormulaC16H17ClN5O3S+
Molecular Weight394.86 g/mol
Exact Mass394.07
IUPAC Name8-chloro-7-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione
SMILESCN1C(=O)C2C(=NC(Cl)=[N+]2CC(=O)N2CCc3sccc3C2)N(C)C1=O
InChIInChI=1S/C16H17ClN5O3S/c1-19-13-12(14(24)20(2)16(19)25)22(15(17)18-13)8-11(23)21-5-3-10-9(7-21)4-6-26-10/h4,6,12H,3,5,7-8H2,1-2H3/q+1
InChIKeyDNDPGWMEBXEDDX-UHFFFAOYSA-N
XLogP0.54
TPSA76.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.86
LogP ≤ 50.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 8-chloro-7-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-[2-hydroxyethyl(pentan-3-yl)amino]ethanone
CID 62016465
1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(4-methylpiperazin-1-yl)ethanone
CID 25116648
2-amino-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-ethylbutan-1-one
CID 79809401
1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(methylamino)ethanone;hydrochloride
CID 119700093
2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 46448338
(5-chloro-1,3-dimethylpyrazol-4-yl)-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone
CID 30455819
3-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 137025330
1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-[(4-ethylcyclohexyl)amino]ethanone
CID 61469938
1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-[2-hydroxyethyl(propyl)amino]ethanone
CID 60774931
2-[[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-methylamino]acetic acid;hydrochloride
CID 56813164
1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-(4-hydroxypiperidin-1-yl)propan-1-one
CID 47314056
1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-[(4R)-4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 41405202

Frequently Asked Questions

What is the IUPAC name of 8-chloro-7-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione?
The IUPAC name of 8-chloro-7-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione (CID 74486908) is 8-chloro-7-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione.
What is the SMILES notation for 8-chloro-7-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione?
The canonical SMILES for 8-chloro-7-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione is CN1C(=O)C2C(=NC(Cl)=[N+]2CC(=O)N2CCc3sccc3C2)N(C)C1=O.
What is the InChIKey of 8-chloro-7-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione?
The InChIKey is DNDPGWMEBXEDDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN5O3S/c1-19-13-12(14(24)20(2)16(19)25)22(15(17)18-13)8-11(23)21-5-3-10-9(7-21)4-6-26-10/h4,6,12H,3,5,7-8H2,1-2H3/q+1.
What are the key properties of 8-chloro-7-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione?
8-chloro-7-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione has a molecular weight of 394.86 g/mol, XLogP of 0.54, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-7-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione is sourced from PubChem (CID 74486908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).