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

C21H19BrN4OS — CID 70315371

IUPAC4-bromo-N-[2-(methylamino)-1-phenylethyl]-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)thiophene-2-carboxamide
SMILESCNCC(NC(=O)c1cc(Br)c(-c2c[nH]c3ncccc23)s1)c1ccccc1
InChIInChI=1S/C21H19BrN4OS/c1-23-12-17(13-6-3-2-4-7-13)26-21(27)18-10-16(22)19(28-18)15-11-25-20-14(15)8-5-9-24-20/h2-11,17,23H,12H2,1H3,(H,24,25)(H,26,27)
InChIKeyABUULTIEJLJSDV-UHFFFAOYSA-N
MW455.38 g/mol
LogP4.74
Rot. Bonds6

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

4-bromo-N-[2-(methylamino)-1-phenylethyl]-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)thiophene-2-carboxamide (PubChem CID 70315371) has the molecular formula C21H19BrN4OS and a molecular weight of 455.38 g/mol. Its IUPAC name is 4-bromo-N-[2-(methylamino)-1-phenylethyl]-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)thiophene-2-carboxamide.

Molecular Properties

Compound Name4-bromo-N-[2-(methylamino)-1-phenylethyl]-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)thiophene-2-carboxamide
PubChem CID70315371
Molecular FormulaC21H19BrN4OS
Molecular Weight455.38 g/mol
Exact Mass454.05
IUPAC Name4-bromo-N-[2-(methylamino)-1-phenylethyl]-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)thiophene-2-carboxamide
SMILESCNCC(NC(=O)c1cc(Br)c(-c2c[nH]c3ncccc23)s1)c1ccccc1
InChIInChI=1S/C21H19BrN4OS/c1-23-12-17(13-6-3-2-4-7-13)26-21(27)18-10-16(22)19(28-18)15-11-25-20-14(15)8-5-9-24-20/h2-11,17,23H,12H2,1H3,(H,24,25)(H,26,27)
InChIKeyABUULTIEJLJSDV-UHFFFAOYSA-N
XLogP4.74
TPSA69.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.38
LogP ≤ 54.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[2-(methylamino)-1-phenylethyl]-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)thiophene-2-carboxamide?
The IUPAC name of 4-bromo-N-[2-(methylamino)-1-phenylethyl]-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)thiophene-2-carboxamide (CID 70315371) is 4-bromo-N-[2-(methylamino)-1-phenylethyl]-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)thiophene-2-carboxamide.
What is the SMILES notation for 4-bromo-N-[2-(methylamino)-1-phenylethyl]-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)thiophene-2-carboxamide?
The canonical SMILES for 4-bromo-N-[2-(methylamino)-1-phenylethyl]-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)thiophene-2-carboxamide is CNCC(NC(=O)c1cc(Br)c(-c2c[nH]c3ncccc23)s1)c1ccccc1.
What is the InChIKey of 4-bromo-N-[2-(methylamino)-1-phenylethyl]-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)thiophene-2-carboxamide?
The InChIKey is ABUULTIEJLJSDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrN4OS/c1-23-12-17(13-6-3-2-4-7-13)26-21(27)18-10-16(22)19(28-18)15-11-25-20-14(15)8-5-9-24-20/h2-11,17,23H,12H2,1H3,(H,24,25)(H,26,27).
What are the key properties of 4-bromo-N-[2-(methylamino)-1-phenylethyl]-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)thiophene-2-carboxamide?
4-bromo-N-[2-(methylamino)-1-phenylethyl]-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)thiophene-2-carboxamide has a molecular weight of 455.38 g/mol, XLogP of 4.74, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[2-(methylamino)-1-phenylethyl]-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)thiophene-2-carboxamide is sourced from PubChem (CID 70315371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).