(3,4-dimethylthieno[2,3-b]pyridin-2-yl)-[4-(1H-indazole-3-carbonyl)piperazin-1-yl]methanone

C22H21N5O2S — CID 154857461

IUPAC(3,4-dimethylthieno[2,3-b]pyridin-2-yl)-[4-(1H-indazole-3-carbonyl)piperazin-1-yl]methanone
SMILESCc1ccnc2sc(C(=O)N3CCN(C(=O)c4n[nH]c5ccccc45)CC3)c(C)c12
InChIInChI=1S/C22H21N5O2S/c1-13-7-8-23-20-17(13)14(2)19(30-20)22(29)27-11-9-26(10-12-27)21(28)18-15-5-3-4-6-16(15)24-25-18/h3-8H,9-12H2,1-2H3,(H,24,25)
InChIKeyGGDMGLPCUITIKX-UHFFFAOYSA-N
MW419.51 g/mol
LogP3.39
Rot. Bonds2

About (3,4-dimethylthieno[2,3-b]pyridin-2-yl)-[4-(1H-indazole-3-carbonyl)piperazin-1-yl]methanone

(3,4-dimethylthieno[2,3-b]pyridin-2-yl)-[4-(1H-indazole-3-carbonyl)piperazin-1-yl]methanone (PubChem CID 154857461) has the molecular formula C22H21N5O2S and a molecular weight of 419.51 g/mol. Its IUPAC name is (3,4-dimethylthieno[2,3-b]pyridin-2-yl)-[4-(1H-indazole-3-carbonyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(3,4-dimethylthieno[2,3-b]pyridin-2-yl)-[4-(1H-indazole-3-carbonyl)piperazin-1-yl]methanone
PubChem CID154857461
Molecular FormulaC22H21N5O2S
Molecular Weight419.51 g/mol
Exact Mass419.14
IUPAC Name(3,4-dimethylthieno[2,3-b]pyridin-2-yl)-[4-(1H-indazole-3-carbonyl)piperazin-1-yl]methanone
SMILESCc1ccnc2sc(C(=O)N3CCN(C(=O)c4n[nH]c5ccccc45)CC3)c(C)c12
InChIInChI=1S/C22H21N5O2S/c1-13-7-8-23-20-17(13)14(2)19(30-20)22(29)27-11-9-26(10-12-27)21(28)18-15-5-3-4-6-16(15)24-25-18/h3-8H,9-12H2,1-2H3,(H,24,25)
InChIKeyGGDMGLPCUITIKX-UHFFFAOYSA-N
XLogP3.39
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.51
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3,4-dimethylthieno[2,3-b]pyridin-2-yl)-[4-(1H-indazole-3-carbonyl)piperazin-1-yl]methanone?
The IUPAC name of (3,4-dimethylthieno[2,3-b]pyridin-2-yl)-[4-(1H-indazole-3-carbonyl)piperazin-1-yl]methanone (CID 154857461) is (3,4-dimethylthieno[2,3-b]pyridin-2-yl)-[4-(1H-indazole-3-carbonyl)piperazin-1-yl]methanone.
What is the SMILES notation for (3,4-dimethylthieno[2,3-b]pyridin-2-yl)-[4-(1H-indazole-3-carbonyl)piperazin-1-yl]methanone?
The canonical SMILES for (3,4-dimethylthieno[2,3-b]pyridin-2-yl)-[4-(1H-indazole-3-carbonyl)piperazin-1-yl]methanone is Cc1ccnc2sc(C(=O)N3CCN(C(=O)c4n[nH]c5ccccc45)CC3)c(C)c12.
What is the InChIKey of (3,4-dimethylthieno[2,3-b]pyridin-2-yl)-[4-(1H-indazole-3-carbonyl)piperazin-1-yl]methanone?
The InChIKey is GGDMGLPCUITIKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O2S/c1-13-7-8-23-20-17(13)14(2)19(30-20)22(29)27-11-9-26(10-12-27)21(28)18-15-5-3-4-6-16(15)24-25-18/h3-8H,9-12H2,1-2H3,(H,24,25).
What are the key properties of (3,4-dimethylthieno[2,3-b]pyridin-2-yl)-[4-(1H-indazole-3-carbonyl)piperazin-1-yl]methanone?
(3,4-dimethylthieno[2,3-b]pyridin-2-yl)-[4-(1H-indazole-3-carbonyl)piperazin-1-yl]methanone has a molecular weight of 419.51 g/mol, XLogP of 3.39, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dimethylthieno[2,3-b]pyridin-2-yl)-[4-(1H-indazole-3-carbonyl)piperazin-1-yl]methanone is sourced from PubChem (CID 154857461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).