7-(3,4-dimethoxyphenyl)-N'-(1,1-dioxothian-4-yl)-5-methyl-4-oxothieno[3,2-c]pyridine-2-carboximidamide

C22H25N3O5S2 — CID 127025420

IUPAC7-(3,4-dimethoxyphenyl)-N'-(1,1-dioxothian-4-yl)-5-methyl-4-oxothieno[3,2-c]pyridine-2-carboximidamide
SMILESCOc1ccc(-c2cn(C)c(=O)c3cc(/C(N)=N/C4CCS(=O)(=O)CC4)sc23)cc1OC
InChIInChI=1S/C22H25N3O5S2/c1-25-12-16(13-4-5-17(29-2)18(10-13)30-3)20-15(22(25)26)11-19(31-20)21(23)24-14-6-8-32(27,28)9-7-14/h4-5,10-12,14H,6-9H2,1-3H3,(H2,23,24)
InChIKeyKCZMLIMZGLNMQN-UHFFFAOYSA-N
MW475.59 g/mol
LogP2.57
Rot. Bonds5

About 7-(3,4-dimethoxyphenyl)-N'-(1,1-dioxothian-4-yl)-5-methyl-4-oxothieno[3,2-c]pyridine-2-carboximidamide

7-(3,4-dimethoxyphenyl)-N'-(1,1-dioxothian-4-yl)-5-methyl-4-oxothieno[3,2-c]pyridine-2-carboximidamide (PubChem CID 127025420) has the molecular formula C22H25N3O5S2 and a molecular weight of 475.59 g/mol. Its IUPAC name is 7-(3,4-dimethoxyphenyl)-N'-(1,1-dioxothian-4-yl)-5-methyl-4-oxothieno[3,2-c]pyridine-2-carboximidamide.

Molecular Properties

Compound Name7-(3,4-dimethoxyphenyl)-N'-(1,1-dioxothian-4-yl)-5-methyl-4-oxothieno[3,2-c]pyridine-2-carboximidamide
PubChem CID127025420
Molecular FormulaC22H25N3O5S2
Molecular Weight475.59 g/mol
Exact Mass475.12
IUPAC Name7-(3,4-dimethoxyphenyl)-N'-(1,1-dioxothian-4-yl)-5-methyl-4-oxothieno[3,2-c]pyridine-2-carboximidamide
SMILESCOc1ccc(-c2cn(C)c(=O)c3cc(/C(N)=N/C4CCS(=O)(=O)CC4)sc23)cc1OC
InChIInChI=1S/C22H25N3O5S2/c1-25-12-16(13-4-5-17(29-2)18(10-13)30-3)20-15(22(25)26)11-19(31-20)21(23)24-14-6-8-32(27,28)9-7-14/h4-5,10-12,14H,6-9H2,1-3H3,(H2,23,24)
InChIKeyKCZMLIMZGLNMQN-UHFFFAOYSA-N
XLogP2.57
TPSA112.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.59
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 7-(3,4-dimethoxyphenyl)-N'-(1,1-dioxothian-4-yl)-5-methyl-4-oxothieno[3,2-c]pyridine-2-carboximidamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-(3,4-dimethoxyphenyl)-N'-(1,1-dioxothian-4-yl)-5-methyl-4-oxothieno[3,2-c]pyridine-2-carboximidamide?
The IUPAC name of 7-(3,4-dimethoxyphenyl)-N'-(1,1-dioxothian-4-yl)-5-methyl-4-oxothieno[3,2-c]pyridine-2-carboximidamide (CID 127025420) is 7-(3,4-dimethoxyphenyl)-N'-(1,1-dioxothian-4-yl)-5-methyl-4-oxothieno[3,2-c]pyridine-2-carboximidamide.
What is the SMILES notation for 7-(3,4-dimethoxyphenyl)-N'-(1,1-dioxothian-4-yl)-5-methyl-4-oxothieno[3,2-c]pyridine-2-carboximidamide?
The canonical SMILES for 7-(3,4-dimethoxyphenyl)-N'-(1,1-dioxothian-4-yl)-5-methyl-4-oxothieno[3,2-c]pyridine-2-carboximidamide is COc1ccc(-c2cn(C)c(=O)c3cc(/C(N)=N/C4CCS(=O)(=O)CC4)sc23)cc1OC.
What is the InChIKey of 7-(3,4-dimethoxyphenyl)-N'-(1,1-dioxothian-4-yl)-5-methyl-4-oxothieno[3,2-c]pyridine-2-carboximidamide?
The InChIKey is KCZMLIMZGLNMQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O5S2/c1-25-12-16(13-4-5-17(29-2)18(10-13)30-3)20-15(22(25)26)11-19(31-20)21(23)24-14-6-8-32(27,28)9-7-14/h4-5,10-12,14H,6-9H2,1-3H3,(H2,23,24).
What are the key properties of 7-(3,4-dimethoxyphenyl)-N'-(1,1-dioxothian-4-yl)-5-methyl-4-oxothieno[3,2-c]pyridine-2-carboximidamide?
7-(3,4-dimethoxyphenyl)-N'-(1,1-dioxothian-4-yl)-5-methyl-4-oxothieno[3,2-c]pyridine-2-carboximidamide has a molecular weight of 475.59 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3,4-dimethoxyphenyl)-N'-(1,1-dioxothian-4-yl)-5-methyl-4-oxothieno[3,2-c]pyridine-2-carboximidamide is sourced from PubChem (CID 127025420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).