N-(2-amino-1-phenylethyl)-4-bromo-5-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)thiophene-2-carboxamide

C20H19BrN4OS — CID 163794446

IUPACN-(2-amino-1-phenylethyl)-4-bromo-5-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)thiophene-2-carboxamide
SMILESNCC(NC(=O)c1cc(Br)c(C2CNc3ncccc32)s1)c1ccccc1
InChIInChI=1S/C20H19BrN4OS/c21-15-9-17(20(26)25-16(10-22)12-5-2-1-3-6-12)27-18(15)14-11-24-19-13(14)7-4-8-23-19/h1-9,14,16H,10-11,22H2,(H,23,24)(H,25,26)
InChIKeyMZOOJIZVWAWTKK-UHFFFAOYSA-N
MW443.37 g/mol
LogP3.89
Rot. Bonds5

About N-(2-amino-1-phenylethyl)-4-bromo-5-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)thiophene-2-carboxamide

N-(2-amino-1-phenylethyl)-4-bromo-5-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)thiophene-2-carboxamide (PubChem CID 163794446) has the molecular formula C20H19BrN4OS and a molecular weight of 443.37 g/mol. Its IUPAC name is N-(2-amino-1-phenylethyl)-4-bromo-5-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-(2-amino-1-phenylethyl)-4-bromo-5-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)thiophene-2-carboxamide
PubChem CID163794446
Molecular FormulaC20H19BrN4OS
Molecular Weight443.37 g/mol
Exact Mass442.05
IUPAC NameN-(2-amino-1-phenylethyl)-4-bromo-5-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)thiophene-2-carboxamide
SMILESNCC(NC(=O)c1cc(Br)c(C2CNc3ncccc32)s1)c1ccccc1
InChIInChI=1S/C20H19BrN4OS/c21-15-9-17(20(26)25-16(10-22)12-5-2-1-3-6-12)27-18(15)14-11-24-19-13(14)7-4-8-23-19/h1-9,14,16H,10-11,22H2,(H,23,24)(H,25,26)
InChIKeyMZOOJIZVWAWTKK-UHFFFAOYSA-N
XLogP3.89
TPSA80.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.37
LogP ≤ 53.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2-amino-1-phenylethyl)-4-bromo-5-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)thiophene-2-carboxamide?
The IUPAC name of N-(2-amino-1-phenylethyl)-4-bromo-5-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)thiophene-2-carboxamide (CID 163794446) is N-(2-amino-1-phenylethyl)-4-bromo-5-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)thiophene-2-carboxamide.
What is the SMILES notation for N-(2-amino-1-phenylethyl)-4-bromo-5-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)thiophene-2-carboxamide?
The canonical SMILES for N-(2-amino-1-phenylethyl)-4-bromo-5-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)thiophene-2-carboxamide is NCC(NC(=O)c1cc(Br)c(C2CNc3ncccc32)s1)c1ccccc1.
What is the InChIKey of N-(2-amino-1-phenylethyl)-4-bromo-5-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)thiophene-2-carboxamide?
The InChIKey is MZOOJIZVWAWTKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrN4OS/c21-15-9-17(20(26)25-16(10-22)12-5-2-1-3-6-12)27-18(15)14-11-24-19-13(14)7-4-8-23-19/h1-9,14,16H,10-11,22H2,(H,23,24)(H,25,26).
What are the key properties of N-(2-amino-1-phenylethyl)-4-bromo-5-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)thiophene-2-carboxamide?
N-(2-amino-1-phenylethyl)-4-bromo-5-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)thiophene-2-carboxamide has a molecular weight of 443.37 g/mol, XLogP of 3.89, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-1-phenylethyl)-4-bromo-5-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)thiophene-2-carboxamide is sourced from PubChem (CID 163794446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).