1',7'-dimethyl-2',5-dioxo-3-phenylspiro[4,6-dihydrothieno[3,2-b]pyridine-7,3'-indole]-2-carboxylic acid

C23H18N2O4S — CID 42653583

IUPAC1',7'-dimethyl-2',5-dioxo-3-phenylspiro[4,6-dihydrothieno[3,2-b]pyridine-7,3'-indole]-2-carboxylic acid
SMILESCc1cccc2c1N(C)C(=O)C21CC(=O)Nc2c1sc(C(=O)O)c2-c1ccccc1
InChIInChI=1S/C23H18N2O4S/c1-12-7-6-10-14-18(12)25(2)22(29)23(14)11-15(26)24-17-16(13-8-4-3-5-9-13)19(21(27)28)30-20(17)23/h3-10H,11H2,1-2H3,(H,24,26)(H,27,28)
InChIKeyDXPKNVSDGQQBQK-UHFFFAOYSA-N
MW418.47 g/mol
LogP4.03
Rot. Bonds2

About 1',7'-dimethyl-2',5-dioxo-3-phenylspiro[4,6-dihydrothieno[3,2-b]pyridine-7,3'-indole]-2-carboxylic acid

1',7'-dimethyl-2',5-dioxo-3-phenylspiro[4,6-dihydrothieno[3,2-b]pyridine-7,3'-indole]-2-carboxylic acid (PubChem CID 42653583) has the molecular formula C23H18N2O4S and a molecular weight of 418.47 g/mol. Its IUPAC name is 1',7'-dimethyl-2',5-dioxo-3-phenylspiro[4,6-dihydrothieno[3,2-b]pyridine-7,3'-indole]-2-carboxylic acid.

Molecular Properties

Compound Name1',7'-dimethyl-2',5-dioxo-3-phenylspiro[4,6-dihydrothieno[3,2-b]pyridine-7,3'-indole]-2-carboxylic acid
PubChem CID42653583
Molecular FormulaC23H18N2O4S
Molecular Weight418.47 g/mol
Exact Mass418.10
IUPAC Name1',7'-dimethyl-2',5-dioxo-3-phenylspiro[4,6-dihydrothieno[3,2-b]pyridine-7,3'-indole]-2-carboxylic acid
SMILESCc1cccc2c1N(C)C(=O)C21CC(=O)Nc2c1sc(C(=O)O)c2-c1ccccc1
InChIInChI=1S/C23H18N2O4S/c1-12-7-6-10-14-18(12)25(2)22(29)23(14)11-15(26)24-17-16(13-8-4-3-5-9-13)19(21(27)28)30-20(17)23/h3-10H,11H2,1-2H3,(H,24,26)(H,27,28)
InChIKeyDXPKNVSDGQQBQK-UHFFFAOYSA-N
XLogP4.03
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.47
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1',7'-dimethyl-2',5-dioxo-3-phenylspiro[4,6-dihydrothieno[3,2-b]pyridine-7,3'-indole]-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1',7'-dimethyl-2',5-dioxo-3-phenylspiro[4,6-dihydrothieno[3,2-b]pyridine-7,3'-indole]-2-carboxylic acid?
The IUPAC name of 1',7'-dimethyl-2',5-dioxo-3-phenylspiro[4,6-dihydrothieno[3,2-b]pyridine-7,3'-indole]-2-carboxylic acid (CID 42653583) is 1',7'-dimethyl-2',5-dioxo-3-phenylspiro[4,6-dihydrothieno[3,2-b]pyridine-7,3'-indole]-2-carboxylic acid.
What is the SMILES notation for 1',7'-dimethyl-2',5-dioxo-3-phenylspiro[4,6-dihydrothieno[3,2-b]pyridine-7,3'-indole]-2-carboxylic acid?
The canonical SMILES for 1',7'-dimethyl-2',5-dioxo-3-phenylspiro[4,6-dihydrothieno[3,2-b]pyridine-7,3'-indole]-2-carboxylic acid is Cc1cccc2c1N(C)C(=O)C21CC(=O)Nc2c1sc(C(=O)O)c2-c1ccccc1.
What is the InChIKey of 1',7'-dimethyl-2',5-dioxo-3-phenylspiro[4,6-dihydrothieno[3,2-b]pyridine-7,3'-indole]-2-carboxylic acid?
The InChIKey is DXPKNVSDGQQBQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N2O4S/c1-12-7-6-10-14-18(12)25(2)22(29)23(14)11-15(26)24-17-16(13-8-4-3-5-9-13)19(21(27)28)30-20(17)23/h3-10H,11H2,1-2H3,(H,24,26)(H,27,28).
What are the key properties of 1',7'-dimethyl-2',5-dioxo-3-phenylspiro[4,6-dihydrothieno[3,2-b]pyridine-7,3'-indole]-2-carboxylic acid?
1',7'-dimethyl-2',5-dioxo-3-phenylspiro[4,6-dihydrothieno[3,2-b]pyridine-7,3'-indole]-2-carboxylic acid has a molecular weight of 418.47 g/mol, XLogP of 4.03, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1',7'-dimethyl-2',5-dioxo-3-phenylspiro[4,6-dihydrothieno[3,2-b]pyridine-7,3'-indole]-2-carboxylic acid is sourced from PubChem (CID 42653583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).