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

C20H17BrN4OS — CID 24803957

IUPACN-(2-amino-2-phenylethyl)-4-bromo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide
SMILESNC(CNC(=O)c1cc(Br)c(-c2ccnc3[nH]ccc23)s1)c1ccccc1
InChIInChI=1S/C20H17BrN4OS/c21-15-10-17(20(26)25-11-16(22)12-4-2-1-3-5-12)27-18(15)13-6-8-23-19-14(13)7-9-24-19/h1-10,16H,11,22H2,(H,23,24)(H,25,26)
InChIKeyKBDZNPZEVVOHHM-UHFFFAOYSA-N
MW441.35 g/mol
LogP4.48
Rot. Bonds5

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

N-(2-amino-2-phenylethyl)-4-bromo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide (PubChem CID 24803957) has the molecular formula C20H17BrN4OS and a molecular weight of 441.35 g/mol. Its IUPAC name is N-(2-amino-2-phenylethyl)-4-bromo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-(2-amino-2-phenylethyl)-4-bromo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide
PubChem CID24803957
Molecular FormulaC20H17BrN4OS
Molecular Weight441.35 g/mol
Exact Mass440.03
IUPAC NameN-(2-amino-2-phenylethyl)-4-bromo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide
SMILESNC(CNC(=O)c1cc(Br)c(-c2ccnc3[nH]ccc23)s1)c1ccccc1
InChIInChI=1S/C20H17BrN4OS/c21-15-10-17(20(26)25-11-16(22)12-4-2-1-3-5-12)27-18(15)13-6-8-23-19-14(13)7-9-24-19/h1-10,16H,11,22H2,(H,23,24)(H,25,26)
InChIKeyKBDZNPZEVVOHHM-UHFFFAOYSA-N
XLogP4.48
TPSA83.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.35
LogP ≤ 54.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2-amino-2-phenylethyl)-4-bromo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide?
The IUPAC name of N-(2-amino-2-phenylethyl)-4-bromo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide (CID 24803957) is N-(2-amino-2-phenylethyl)-4-bromo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide.
What is the SMILES notation for N-(2-amino-2-phenylethyl)-4-bromo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide?
The canonical SMILES for N-(2-amino-2-phenylethyl)-4-bromo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide is NC(CNC(=O)c1cc(Br)c(-c2ccnc3[nH]ccc23)s1)c1ccccc1.
What is the InChIKey of N-(2-amino-2-phenylethyl)-4-bromo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide?
The InChIKey is KBDZNPZEVVOHHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrN4OS/c21-15-10-17(20(26)25-11-16(22)12-4-2-1-3-5-12)27-18(15)13-6-8-23-19-14(13)7-9-24-19/h1-10,16H,11,22H2,(H,23,24)(H,25,26).
What are the key properties of N-(2-amino-2-phenylethyl)-4-bromo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide?
N-(2-amino-2-phenylethyl)-4-bromo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide has a molecular weight of 441.35 g/mol, XLogP of 4.48, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-2-phenylethyl)-4-bromo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide is sourced from PubChem (CID 24803957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).