1'-methyl-2',5-dioxo-3-phenyl-5'-propan-2-ylspiro[4,6-dihydrothieno[3,2-b]pyridine-7,3'-indole]-2-carboxylic acid

C25H22N2O4S — CID 42653428

IUPAC1'-methyl-2',5-dioxo-3-phenyl-5'-propan-2-ylspiro[4,6-dihydrothieno[3,2-b]pyridine-7,3'-indole]-2-carboxylic acid
SMILESCC(C)c1ccc2c(c1)C1(CC(=O)Nc3c1sc(C(=O)O)c3-c1ccccc1)C(=O)N2C
InChIInChI=1S/C25H22N2O4S/c1-13(2)15-9-10-17-16(11-15)25(24(31)27(17)3)12-18(28)26-20-19(14-7-5-4-6-8-14)21(23(29)30)32-22(20)25/h4-11,13H,12H2,1-3H3,(H,26,28)(H,29,30)
InChIKeySMCNUOIHIVLFPB-UHFFFAOYSA-N
MW446.53 g/mol
LogP4.84
Rot. Bonds3

About 1'-methyl-2',5-dioxo-3-phenyl-5'-propan-2-ylspiro[4,6-dihydrothieno[3,2-b]pyridine-7,3'-indole]-2-carboxylic acid

1'-methyl-2',5-dioxo-3-phenyl-5'-propan-2-ylspiro[4,6-dihydrothieno[3,2-b]pyridine-7,3'-indole]-2-carboxylic acid (PubChem CID 42653428) has the molecular formula C25H22N2O4S and a molecular weight of 446.53 g/mol. Its IUPAC name is 1'-methyl-2',5-dioxo-3-phenyl-5'-propan-2-ylspiro[4,6-dihydrothieno[3,2-b]pyridine-7,3'-indole]-2-carboxylic acid.

Molecular Properties

Compound Name1'-methyl-2',5-dioxo-3-phenyl-5'-propan-2-ylspiro[4,6-dihydrothieno[3,2-b]pyridine-7,3'-indole]-2-carboxylic acid
PubChem CID42653428
Molecular FormulaC25H22N2O4S
Molecular Weight446.53 g/mol
Exact Mass446.13
IUPAC Name1'-methyl-2',5-dioxo-3-phenyl-5'-propan-2-ylspiro[4,6-dihydrothieno[3,2-b]pyridine-7,3'-indole]-2-carboxylic acid
SMILESCC(C)c1ccc2c(c1)C1(CC(=O)Nc3c1sc(C(=O)O)c3-c1ccccc1)C(=O)N2C
InChIInChI=1S/C25H22N2O4S/c1-13(2)15-9-10-17-16(11-15)25(24(31)27(17)3)12-18(28)26-20-19(14-7-5-4-6-8-14)21(23(29)30)32-22(20)25/h4-11,13H,12H2,1-3H3,(H,26,28)(H,29,30)
InChIKeySMCNUOIHIVLFPB-UHFFFAOYSA-N
XLogP4.84
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1'-methyl-2',5-dioxo-3-phenyl-5'-propan-2-ylspiro[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'-methyl-2',5-dioxo-3-phenyl-5'-propan-2-ylspiro[4,6-dihydrothieno[3,2-b]pyridine-7,3'-indole]-2-carboxylic acid?
The IUPAC name of 1'-methyl-2',5-dioxo-3-phenyl-5'-propan-2-ylspiro[4,6-dihydrothieno[3,2-b]pyridine-7,3'-indole]-2-carboxylic acid (CID 42653428) is 1'-methyl-2',5-dioxo-3-phenyl-5'-propan-2-ylspiro[4,6-dihydrothieno[3,2-b]pyridine-7,3'-indole]-2-carboxylic acid.
What is the SMILES notation for 1'-methyl-2',5-dioxo-3-phenyl-5'-propan-2-ylspiro[4,6-dihydrothieno[3,2-b]pyridine-7,3'-indole]-2-carboxylic acid?
The canonical SMILES for 1'-methyl-2',5-dioxo-3-phenyl-5'-propan-2-ylspiro[4,6-dihydrothieno[3,2-b]pyridine-7,3'-indole]-2-carboxylic acid is CC(C)c1ccc2c(c1)C1(CC(=O)Nc3c1sc(C(=O)O)c3-c1ccccc1)C(=O)N2C.
What is the InChIKey of 1'-methyl-2',5-dioxo-3-phenyl-5'-propan-2-ylspiro[4,6-dihydrothieno[3,2-b]pyridine-7,3'-indole]-2-carboxylic acid?
The InChIKey is SMCNUOIHIVLFPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O4S/c1-13(2)15-9-10-17-16(11-15)25(24(31)27(17)3)12-18(28)26-20-19(14-7-5-4-6-8-14)21(23(29)30)32-22(20)25/h4-11,13H,12H2,1-3H3,(H,26,28)(H,29,30).
What are the key properties of 1'-methyl-2',5-dioxo-3-phenyl-5'-propan-2-ylspiro[4,6-dihydrothieno[3,2-b]pyridine-7,3'-indole]-2-carboxylic acid?
1'-methyl-2',5-dioxo-3-phenyl-5'-propan-2-ylspiro[4,6-dihydrothieno[3,2-b]pyridine-7,3'-indole]-2-carboxylic acid has a molecular weight of 446.53 g/mol, XLogP of 4.84, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-methyl-2',5-dioxo-3-phenyl-5'-propan-2-ylspiro[4,6-dihydrothieno[3,2-b]pyridine-7,3'-indole]-2-carboxylic acid is sourced from PubChem (CID 42653428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).