1'-(2-amino-5,6-dimethylthieno[2,3-b]pyridine-3-carbonyl)spiro[3H-thiochromene-2,4'-piperidine]-4-one

C23H23N3O2S2 — CID 59312045

IUPAC1'-(2-amino-5,6-dimethylthieno[2,3-b]pyridine-3-carbonyl)spiro[3H-thiochromene-2,4'-piperidine]-4-one
SMILESCc1cc2c(C(=O)N3CCC4(CC3)CC(=O)c3ccccc3S4)c(N)sc2nc1C
InChIInChI=1S/C23H23N3O2S2/c1-13-11-16-19(20(24)29-21(16)25-14(13)2)22(28)26-9-7-23(8-10-26)12-17(27)15-5-3-4-6-18(15)30-23/h3-6,11H,7-10,12,24H2,1-2H3
InChIKeyCNAUZBSMFPVJJQ-UHFFFAOYSA-N
MW437.59 g/mol
LogP4.85
Rot. Bonds1

About 1'-(2-amino-5,6-dimethylthieno[2,3-b]pyridine-3-carbonyl)spiro[3H-thiochromene-2,4'-piperidine]-4-one

1'-(2-amino-5,6-dimethylthieno[2,3-b]pyridine-3-carbonyl)spiro[3H-thiochromene-2,4'-piperidine]-4-one (PubChem CID 59312045) has the molecular formula C23H23N3O2S2 and a molecular weight of 437.59 g/mol. Its IUPAC name is 1'-(2-amino-5,6-dimethylthieno[2,3-b]pyridine-3-carbonyl)spiro[3H-thiochromene-2,4'-piperidine]-4-one.

Molecular Properties

Compound Name1'-(2-amino-5,6-dimethylthieno[2,3-b]pyridine-3-carbonyl)spiro[3H-thiochromene-2,4'-piperidine]-4-one
PubChem CID59312045
Molecular FormulaC23H23N3O2S2
Molecular Weight437.59 g/mol
Exact Mass437.12
IUPAC Name1'-(2-amino-5,6-dimethylthieno[2,3-b]pyridine-3-carbonyl)spiro[3H-thiochromene-2,4'-piperidine]-4-one
SMILESCc1cc2c(C(=O)N3CCC4(CC3)CC(=O)c3ccccc3S4)c(N)sc2nc1C
InChIInChI=1S/C23H23N3O2S2/c1-13-11-16-19(20(24)29-21(16)25-14(13)2)22(28)26-9-7-23(8-10-26)12-17(27)15-5-3-4-6-18(15)30-23/h3-6,11H,7-10,12,24H2,1-2H3
InChIKeyCNAUZBSMFPVJJQ-UHFFFAOYSA-N
XLogP4.85
TPSA76.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.59
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1'-(2-amino-5,6-dimethylthieno[2,3-b]pyridine-3-carbonyl)spiro[3H-thiochromene-2,4'-piperidine]-4-one?
The IUPAC name of 1'-(2-amino-5,6-dimethylthieno[2,3-b]pyridine-3-carbonyl)spiro[3H-thiochromene-2,4'-piperidine]-4-one (CID 59312045) is 1'-(2-amino-5,6-dimethylthieno[2,3-b]pyridine-3-carbonyl)spiro[3H-thiochromene-2,4'-piperidine]-4-one.
What is the SMILES notation for 1'-(2-amino-5,6-dimethylthieno[2,3-b]pyridine-3-carbonyl)spiro[3H-thiochromene-2,4'-piperidine]-4-one?
The canonical SMILES for 1'-(2-amino-5,6-dimethylthieno[2,3-b]pyridine-3-carbonyl)spiro[3H-thiochromene-2,4'-piperidine]-4-one is Cc1cc2c(C(=O)N3CCC4(CC3)CC(=O)c3ccccc3S4)c(N)sc2nc1C.
What is the InChIKey of 1'-(2-amino-5,6-dimethylthieno[2,3-b]pyridine-3-carbonyl)spiro[3H-thiochromene-2,4'-piperidine]-4-one?
The InChIKey is CNAUZBSMFPVJJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O2S2/c1-13-11-16-19(20(24)29-21(16)25-14(13)2)22(28)26-9-7-23(8-10-26)12-17(27)15-5-3-4-6-18(15)30-23/h3-6,11H,7-10,12,24H2,1-2H3.
What are the key properties of 1'-(2-amino-5,6-dimethylthieno[2,3-b]pyridine-3-carbonyl)spiro[3H-thiochromene-2,4'-piperidine]-4-one?
1'-(2-amino-5,6-dimethylthieno[2,3-b]pyridine-3-carbonyl)spiro[3H-thiochromene-2,4'-piperidine]-4-one has a molecular weight of 437.59 g/mol, XLogP of 4.85, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(2-amino-5,6-dimethylthieno[2,3-b]pyridine-3-carbonyl)spiro[3H-thiochromene-2,4'-piperidine]-4-one is sourced from PubChem (CID 59312045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).