N-(1,1-dimethylthian-4-yl)-6-phenyl-1H-pyrrolo[2,3-b]pyridine-2-carboxamide

C21H25N3OS — CID 167287158

IUPACN-(1,1-dimethylthian-4-yl)-6-phenyl-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
SMILESCS1(C)CCC(NC(=O)c2cc3ccc(-c4ccccc4)nc3[nH]2)CC1
InChIInChI=1S/C21H25N3OS/c1-26(2)12-10-17(11-13-26)22-21(25)19-14-16-8-9-18(23-20(16)24-19)15-6-4-3-5-7-15/h3-9,14,17H,10-13H2,1-2H3,(H,22,25)(H,23,24)
InChIKeyDVUINYYWESLDCQ-UHFFFAOYSA-N
MW367.52 g/mol
LogP4.19
Rot. Bonds3

About N-(1,1-dimethylthian-4-yl)-6-phenyl-1H-pyrrolo[2,3-b]pyridine-2-carboxamide

N-(1,1-dimethylthian-4-yl)-6-phenyl-1H-pyrrolo[2,3-b]pyridine-2-carboxamide (PubChem CID 167287158) has the molecular formula C21H25N3OS and a molecular weight of 367.52 g/mol. Its IUPAC name is N-(1,1-dimethylthian-4-yl)-6-phenyl-1H-pyrrolo[2,3-b]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-(1,1-dimethylthian-4-yl)-6-phenyl-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
PubChem CID167287158
Molecular FormulaC21H25N3OS
Molecular Weight367.52 g/mol
Exact Mass367.17
IUPAC NameN-(1,1-dimethylthian-4-yl)-6-phenyl-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
SMILESCS1(C)CCC(NC(=O)c2cc3ccc(-c4ccccc4)nc3[nH]2)CC1
InChIInChI=1S/C21H25N3OS/c1-26(2)12-10-17(11-13-26)22-21(25)19-14-16-8-9-18(23-20(16)24-19)15-6-4-3-5-7-15/h3-9,14,17H,10-13H2,1-2H3,(H,22,25)(H,23,24)
InChIKeyDVUINYYWESLDCQ-UHFFFAOYSA-N
XLogP4.19
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.52
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(1,1-dimethylthian-4-yl)-6-phenyl-1H-pyrrolo[2,3-b]pyridine-2-carboxamide?
The IUPAC name of N-(1,1-dimethylthian-4-yl)-6-phenyl-1H-pyrrolo[2,3-b]pyridine-2-carboxamide (CID 167287158) is N-(1,1-dimethylthian-4-yl)-6-phenyl-1H-pyrrolo[2,3-b]pyridine-2-carboxamide.
What is the SMILES notation for N-(1,1-dimethylthian-4-yl)-6-phenyl-1H-pyrrolo[2,3-b]pyridine-2-carboxamide?
The canonical SMILES for N-(1,1-dimethylthian-4-yl)-6-phenyl-1H-pyrrolo[2,3-b]pyridine-2-carboxamide is CS1(C)CCC(NC(=O)c2cc3ccc(-c4ccccc4)nc3[nH]2)CC1.
What is the InChIKey of N-(1,1-dimethylthian-4-yl)-6-phenyl-1H-pyrrolo[2,3-b]pyridine-2-carboxamide?
The InChIKey is DVUINYYWESLDCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3OS/c1-26(2)12-10-17(11-13-26)22-21(25)19-14-16-8-9-18(23-20(16)24-19)15-6-4-3-5-7-15/h3-9,14,17H,10-13H2,1-2H3,(H,22,25)(H,23,24).
What are the key properties of N-(1,1-dimethylthian-4-yl)-6-phenyl-1H-pyrrolo[2,3-b]pyridine-2-carboxamide?
N-(1,1-dimethylthian-4-yl)-6-phenyl-1H-pyrrolo[2,3-b]pyridine-2-carboxamide has a molecular weight of 367.52 g/mol, XLogP of 4.19, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dimethylthian-4-yl)-6-phenyl-1H-pyrrolo[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 167287158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).