2,2-dimethylpropane;N'-(1,1-dioxothian-4-yl)-5-ethyl-4-oxo-7-phenylthieno[3,2-c]pyridine-2-carboximidamide

C26H35N3O3S2 — CID 160713497

IUPAC2,2-dimethylpropane;N'-(1,1-dioxothian-4-yl)-5-ethyl-4-oxo-7-phenylthieno[3,2-c]pyridine-2-carboximidamide
SMILESCC(C)(C)C.CCn1cc(-c2ccccc2)c2sc(/C(N)=N/C3CCS(=O)(=O)CC3)cc2c1=O
InChIInChI=1S/C21H23N3O3S2.C5H12/c1-2-24-13-17(14-6-4-3-5-7-14)19-16(21(24)25)12-18(28-19)20(22)23-15-8-10-29(26,27)11-9-15;1-5(2,3)4/h3-7,12-13,15H,2,8-11H2,1H3,(H2,22,23);1-4H3
InChIKeyRSDYRBZFBTYGKK-UHFFFAOYSA-N
MW501.72 g/mol
LogP5.08
Rot. Bonds4

About 2,2-dimethylpropane;N'-(1,1-dioxothian-4-yl)-5-ethyl-4-oxo-7-phenylthieno[3,2-c]pyridine-2-carboximidamide

2,2-dimethylpropane;N'-(1,1-dioxothian-4-yl)-5-ethyl-4-oxo-7-phenylthieno[3,2-c]pyridine-2-carboximidamide (PubChem CID 160713497) has the molecular formula C26H35N3O3S2 and a molecular weight of 501.72 g/mol. Its IUPAC name is 2,2-dimethylpropane;N'-(1,1-dioxothian-4-yl)-5-ethyl-4-oxo-7-phenylthieno[3,2-c]pyridine-2-carboximidamide.

Molecular Properties

Compound Name2,2-dimethylpropane;N'-(1,1-dioxothian-4-yl)-5-ethyl-4-oxo-7-phenylthieno[3,2-c]pyridine-2-carboximidamide
PubChem CID160713497
Molecular FormulaC26H35N3O3S2
Molecular Weight501.72 g/mol
Exact Mass501.21
IUPAC Name2,2-dimethylpropane;N'-(1,1-dioxothian-4-yl)-5-ethyl-4-oxo-7-phenylthieno[3,2-c]pyridine-2-carboximidamide
SMILESCC(C)(C)C.CCn1cc(-c2ccccc2)c2sc(/C(N)=N/C3CCS(=O)(=O)CC3)cc2c1=O
InChIInChI=1S/C21H23N3O3S2.C5H12/c1-2-24-13-17(14-6-4-3-5-7-14)19-16(21(24)25)12-18(28-19)20(22)23-15-8-10-29(26,27)11-9-15;1-5(2,3)4/h3-7,12-13,15H,2,8-11H2,1H3,(H2,22,23);1-4H3
InChIKeyRSDYRBZFBTYGKK-UHFFFAOYSA-N
XLogP5.08
TPSA94.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.72
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropane;N'-(1,1-dioxothian-4-yl)-5-ethyl-4-oxo-7-phenylthieno[3,2-c]pyridine-2-carboximidamide?
The IUPAC name of 2,2-dimethylpropane;N'-(1,1-dioxothian-4-yl)-5-ethyl-4-oxo-7-phenylthieno[3,2-c]pyridine-2-carboximidamide (CID 160713497) is 2,2-dimethylpropane;N'-(1,1-dioxothian-4-yl)-5-ethyl-4-oxo-7-phenylthieno[3,2-c]pyridine-2-carboximidamide.
What is the SMILES notation for 2,2-dimethylpropane;N'-(1,1-dioxothian-4-yl)-5-ethyl-4-oxo-7-phenylthieno[3,2-c]pyridine-2-carboximidamide?
The canonical SMILES for 2,2-dimethylpropane;N'-(1,1-dioxothian-4-yl)-5-ethyl-4-oxo-7-phenylthieno[3,2-c]pyridine-2-carboximidamide is CC(C)(C)C.CCn1cc(-c2ccccc2)c2sc(/C(N)=N/C3CCS(=O)(=O)CC3)cc2c1=O.
What is the InChIKey of 2,2-dimethylpropane;N'-(1,1-dioxothian-4-yl)-5-ethyl-4-oxo-7-phenylthieno[3,2-c]pyridine-2-carboximidamide?
The InChIKey is RSDYRBZFBTYGKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3S2.C5H12/c1-2-24-13-17(14-6-4-3-5-7-14)19-16(21(24)25)12-18(28-19)20(22)23-15-8-10-29(26,27)11-9-15;1-5(2,3)4/h3-7,12-13,15H,2,8-11H2,1H3,(H2,22,23);1-4H3.
What are the key properties of 2,2-dimethylpropane;N'-(1,1-dioxothian-4-yl)-5-ethyl-4-oxo-7-phenylthieno[3,2-c]pyridine-2-carboximidamide?
2,2-dimethylpropane;N'-(1,1-dioxothian-4-yl)-5-ethyl-4-oxo-7-phenylthieno[3,2-c]pyridine-2-carboximidamide has a molecular weight of 501.72 g/mol, XLogP of 5.08, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropane;N'-(1,1-dioxothian-4-yl)-5-ethyl-4-oxo-7-phenylthieno[3,2-c]pyridine-2-carboximidamide is sourced from PubChem (CID 160713497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).