[3-(2,5-dimethylpyrrol-1-yl)thieno[2,3-b]pyridin-2-yl]-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone

C26H28N4OS — CID 92875746

IUPAC[3-(2,5-dimethylpyrrol-1-yl)thieno[2,3-b]pyridin-2-yl]-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone
SMILESCc1cccc(N2CCN(C(=O)c3sc4ncccc4c3-n3c(C)ccc3C)C[C@H]2C)c1
InChIInChI=1S/C26H28N4OS/c1-17-7-5-8-21(15-17)29-14-13-28(16-20(29)4)26(31)24-23(30-18(2)10-11-19(30)3)22-9-6-12-27-25(22)32-24/h5-12,15,20H,13-14,16H2,1-4H3/t20-/m1/s1
InChIKeyKZDWVLDSYPBVCY-HXUWFJFHSA-N
MW444.60 g/mol
LogP5.36
Rot. Bonds3

About [3-(2,5-dimethylpyrrol-1-yl)thieno[2,3-b]pyridin-2-yl]-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone

[3-(2,5-dimethylpyrrol-1-yl)thieno[2,3-b]pyridin-2-yl]-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone (PubChem CID 92875746) has the molecular formula C26H28N4OS and a molecular weight of 444.60 g/mol. Its IUPAC name is [3-(2,5-dimethylpyrrol-1-yl)thieno[2,3-b]pyridin-2-yl]-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[3-(2,5-dimethylpyrrol-1-yl)thieno[2,3-b]pyridin-2-yl]-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone
PubChem CID92875746
Molecular FormulaC26H28N4OS
Molecular Weight444.60 g/mol
Exact Mass444.20
IUPAC Name[3-(2,5-dimethylpyrrol-1-yl)thieno[2,3-b]pyridin-2-yl]-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone
SMILESCc1cccc(N2CCN(C(=O)c3sc4ncccc4c3-n3c(C)ccc3C)C[C@H]2C)c1
InChIInChI=1S/C26H28N4OS/c1-17-7-5-8-21(15-17)29-14-13-28(16-20(29)4)26(31)24-23(30-18(2)10-11-19(30)3)22-9-6-12-27-25(22)32-24/h5-12,15,20H,13-14,16H2,1-4H3/t20-/m1/s1
InChIKeyKZDWVLDSYPBVCY-HXUWFJFHSA-N
XLogP5.36
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.60
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-(2,5-dimethylpyrrol-1-yl)thieno[2,3-b]pyridin-2-yl]-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone?
The IUPAC name of [3-(2,5-dimethylpyrrol-1-yl)thieno[2,3-b]pyridin-2-yl]-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone (CID 92875746) is [3-(2,5-dimethylpyrrol-1-yl)thieno[2,3-b]pyridin-2-yl]-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [3-(2,5-dimethylpyrrol-1-yl)thieno[2,3-b]pyridin-2-yl]-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone?
The canonical SMILES for [3-(2,5-dimethylpyrrol-1-yl)thieno[2,3-b]pyridin-2-yl]-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone is Cc1cccc(N2CCN(C(=O)c3sc4ncccc4c3-n3c(C)ccc3C)C[C@H]2C)c1.
What is the InChIKey of [3-(2,5-dimethylpyrrol-1-yl)thieno[2,3-b]pyridin-2-yl]-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone?
The InChIKey is KZDWVLDSYPBVCY-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H28N4OS/c1-17-7-5-8-21(15-17)29-14-13-28(16-20(29)4)26(31)24-23(30-18(2)10-11-19(30)3)22-9-6-12-27-25(22)32-24/h5-12,15,20H,13-14,16H2,1-4H3/t20-/m1/s1.
What are the key properties of [3-(2,5-dimethylpyrrol-1-yl)thieno[2,3-b]pyridin-2-yl]-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone?
[3-(2,5-dimethylpyrrol-1-yl)thieno[2,3-b]pyridin-2-yl]-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone has a molecular weight of 444.60 g/mol, XLogP of 5.36, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,5-dimethylpyrrol-1-yl)thieno[2,3-b]pyridin-2-yl]-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 92875746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).