N-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-3-pyrrol-1-ylthieno[2,3-b]pyridine-2-carboxamide

C21H23N5OS — CID 46353208

IUPACN-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-3-pyrrol-1-ylthieno[2,3-b]pyridine-2-carboxamide
SMILESCCn1nc(C)c(CCNC(=O)c2sc3ncccc3c2-n2cccc2)c1C
InChIInChI=1S/C21H23N5OS/c1-4-26-15(3)16(14(2)24-26)9-11-22-20(27)19-18(25-12-5-6-13-25)17-8-7-10-23-21(17)28-19/h5-8,10,12-13H,4,9,11H2,1-3H3,(H,22,27)
InChIKeyRPRYAEKAWHWMPK-UHFFFAOYSA-N
MW393.52 g/mol
LogP3.89
Rot. Bonds6

About N-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-3-pyrrol-1-ylthieno[2,3-b]pyridine-2-carboxamide

N-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-3-pyrrol-1-ylthieno[2,3-b]pyridine-2-carboxamide (PubChem CID 46353208) has the molecular formula C21H23N5OS and a molecular weight of 393.52 g/mol. Its IUPAC name is N-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-3-pyrrol-1-ylthieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-3-pyrrol-1-ylthieno[2,3-b]pyridine-2-carboxamide
PubChem CID46353208
Molecular FormulaC21H23N5OS
Molecular Weight393.52 g/mol
Exact Mass393.16
IUPAC NameN-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-3-pyrrol-1-ylthieno[2,3-b]pyridine-2-carboxamide
SMILESCCn1nc(C)c(CCNC(=O)c2sc3ncccc3c2-n2cccc2)c1C
InChIInChI=1S/C21H23N5OS/c1-4-26-15(3)16(14(2)24-26)9-11-22-20(27)19-18(25-12-5-6-13-25)17-8-7-10-23-21(17)28-19/h5-8,10,12-13H,4,9,11H2,1-3H3,(H,22,27)
InChIKeyRPRYAEKAWHWMPK-UHFFFAOYSA-N
XLogP3.89
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.52
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-3-pyrrol-1-ylthieno[2,3-b]pyridine-2-carboxamide?
The IUPAC name of N-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-3-pyrrol-1-ylthieno[2,3-b]pyridine-2-carboxamide (CID 46353208) is N-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-3-pyrrol-1-ylthieno[2,3-b]pyridine-2-carboxamide.
What is the SMILES notation for N-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-3-pyrrol-1-ylthieno[2,3-b]pyridine-2-carboxamide?
The canonical SMILES for N-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-3-pyrrol-1-ylthieno[2,3-b]pyridine-2-carboxamide is CCn1nc(C)c(CCNC(=O)c2sc3ncccc3c2-n2cccc2)c1C.
What is the InChIKey of N-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-3-pyrrol-1-ylthieno[2,3-b]pyridine-2-carboxamide?
The InChIKey is RPRYAEKAWHWMPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5OS/c1-4-26-15(3)16(14(2)24-26)9-11-22-20(27)19-18(25-12-5-6-13-25)17-8-7-10-23-21(17)28-19/h5-8,10,12-13H,4,9,11H2,1-3H3,(H,22,27).
What are the key properties of N-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-3-pyrrol-1-ylthieno[2,3-b]pyridine-2-carboxamide?
N-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-3-pyrrol-1-ylthieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 393.52 g/mol, XLogP of 3.89, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-3-pyrrol-1-ylthieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 46353208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).