N-[3-(1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxamide

C26H26N6OS — CID 55455874

IUPACN-[3-(1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxamide
SMILESCc1nc2c(cnn2C(C)C)cc1C(=O)Nc1sc2c(c1-c1nc3ccccc3[nH]1)CCCC2
InChIInChI=1S/C26H26N6OS/c1-14(2)32-24-16(13-27-32)12-18(15(3)28-24)25(33)31-26-22(17-8-4-7-11-21(17)34-26)23-29-19-9-5-6-10-20(19)30-23/h5-6,9-10,12-14H,4,7-8,11H2,1-3H3,(H,29,30)(H,31,33)
InChIKeyLYMWTFUTBZMWBJ-UHFFFAOYSA-N
MW470.60 g/mol
LogP6.06
Rot. Bonds4

About N-[3-(1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxamide

N-[3-(1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxamide (PubChem CID 55455874) has the molecular formula C26H26N6OS and a molecular weight of 470.60 g/mol. Its IUPAC name is N-[3-(1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxamide.

Molecular Properties

Compound NameN-[3-(1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxamide
PubChem CID55455874
Molecular FormulaC26H26N6OS
Molecular Weight470.60 g/mol
Exact Mass470.19
IUPAC NameN-[3-(1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxamide
SMILESCc1nc2c(cnn2C(C)C)cc1C(=O)Nc1sc2c(c1-c1nc3ccccc3[nH]1)CCCC2
InChIInChI=1S/C26H26N6OS/c1-14(2)32-24-16(13-27-32)12-18(15(3)28-24)25(33)31-26-22(17-8-4-7-11-21(17)34-26)23-29-19-9-5-6-10-20(19)30-23/h5-6,9-10,12-14H,4,7-8,11H2,1-3H3,(H,29,30)(H,31,33)
InChIKeyLYMWTFUTBZMWBJ-UHFFFAOYSA-N
XLogP6.06
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.60
LogP ≤ 56.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[3-(1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxamide with MolForge

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Related Compounds

N-[3-(1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-methylthiophene-2-carboxamide
CID 2511423
N-[3-(1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-6-cyclopropyl-1,3-dimethylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 55520996
N-[3-(1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-methoxybenzamide
CID 52896518
N-[3-(1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-cyanobenzamide
CID 18229502
N-[3-(1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,3-benzodioxole-4-carboxamide
CID 55965737
N-[3-(1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzamide
CID 55381167
N-[3-(1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(3,5-dimethylphenoxy)acetamide
CID 18279528
N-[3-(1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pentanamide
CID 112767009
N-[3-(1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-(2-fluorophenyl)-6-methyl-4-oxopyridazine-3-carboxamide
CID 55413933
2-[2-[[3-(1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 55338289
N-[3-(1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(2-oxoquinoxalin-1-yl)acetamide
CID 55338192
N-[3-(1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]bicyclo[2.2.1]heptane-2-carboxamide
CID 55445782

Frequently Asked Questions

What is the IUPAC name of N-[3-(1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxamide?
The IUPAC name of N-[3-(1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxamide (CID 55455874) is N-[3-(1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxamide.
What is the SMILES notation for N-[3-(1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxamide?
The canonical SMILES for N-[3-(1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxamide is Cc1nc2c(cnn2C(C)C)cc1C(=O)Nc1sc2c(c1-c1nc3ccccc3[nH]1)CCCC2.
What is the InChIKey of N-[3-(1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxamide?
The InChIKey is LYMWTFUTBZMWBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N6OS/c1-14(2)32-24-16(13-27-32)12-18(15(3)28-24)25(33)31-26-22(17-8-4-7-11-21(17)34-26)23-29-19-9-5-6-10-20(19)30-23/h5-6,9-10,12-14H,4,7-8,11H2,1-3H3,(H,29,30)(H,31,33).
What are the key properties of N-[3-(1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxamide?
N-[3-(1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxamide has a molecular weight of 470.60 g/mol, XLogP of 6.06, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxamide is sourced from PubChem (CID 55455874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).