2-(aminomethyl)-N-[5-(furan-3-yl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]-3-phenylpropanamide

C25H22N4O2S — CID 24803463

IUPAC2-(aminomethyl)-N-[5-(furan-3-yl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]-3-phenylpropanamide
SMILESNCC(Cc1ccccc1)C(=O)Nc1cc(-c2c[nH]c3ncccc23)c(-c2ccoc2)s1
InChIInChI=1S/C25H22N4O2S/c26-13-18(11-16-5-2-1-3-6-16)25(30)29-22-12-20(23(32-22)17-8-10-31-15-17)21-14-28-24-19(21)7-4-9-27-24/h1-10,12,14-15,18H,11,13,26H2,(H,27,28)(H,29,30)
InChIKeyARUKMMRMUOEXPB-UHFFFAOYSA-N
MW442.54 g/mol
LogP5.31
Rot. Bonds7

About 2-(aminomethyl)-N-[5-(furan-3-yl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]-3-phenylpropanamide

2-(aminomethyl)-N-[5-(furan-3-yl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]-3-phenylpropanamide (PubChem CID 24803463) has the molecular formula C25H22N4O2S and a molecular weight of 442.54 g/mol. Its IUPAC name is 2-(aminomethyl)-N-[5-(furan-3-yl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]-3-phenylpropanamide.

Molecular Properties

Compound Name2-(aminomethyl)-N-[5-(furan-3-yl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]-3-phenylpropanamide
PubChem CID24803463
Molecular FormulaC25H22N4O2S
Molecular Weight442.54 g/mol
Exact Mass442.15
IUPAC Name2-(aminomethyl)-N-[5-(furan-3-yl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]-3-phenylpropanamide
SMILESNCC(Cc1ccccc1)C(=O)Nc1cc(-c2c[nH]c3ncccc23)c(-c2ccoc2)s1
InChIInChI=1S/C25H22N4O2S/c26-13-18(11-16-5-2-1-3-6-16)25(30)29-22-12-20(23(32-22)17-8-10-31-15-17)21-14-28-24-19(21)7-4-9-27-24/h1-10,12,14-15,18H,11,13,26H2,(H,27,28)(H,29,30)
InChIKeyARUKMMRMUOEXPB-UHFFFAOYSA-N
XLogP5.31
TPSA96.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.54
LogP ≤ 55.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-N-[5-(furan-3-yl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]-3-phenylpropanamide?
The IUPAC name of 2-(aminomethyl)-N-[5-(furan-3-yl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]-3-phenylpropanamide (CID 24803463) is 2-(aminomethyl)-N-[5-(furan-3-yl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]-3-phenylpropanamide.
What is the SMILES notation for 2-(aminomethyl)-N-[5-(furan-3-yl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]-3-phenylpropanamide?
The canonical SMILES for 2-(aminomethyl)-N-[5-(furan-3-yl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]-3-phenylpropanamide is NCC(Cc1ccccc1)C(=O)Nc1cc(-c2c[nH]c3ncccc23)c(-c2ccoc2)s1.
What is the InChIKey of 2-(aminomethyl)-N-[5-(furan-3-yl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]-3-phenylpropanamide?
The InChIKey is ARUKMMRMUOEXPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O2S/c26-13-18(11-16-5-2-1-3-6-16)25(30)29-22-12-20(23(32-22)17-8-10-31-15-17)21-14-28-24-19(21)7-4-9-27-24/h1-10,12,14-15,18H,11,13,26H2,(H,27,28)(H,29,30).
What are the key properties of 2-(aminomethyl)-N-[5-(furan-3-yl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]-3-phenylpropanamide?
2-(aminomethyl)-N-[5-(furan-3-yl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]-3-phenylpropanamide has a molecular weight of 442.54 g/mol, XLogP of 5.31, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-N-[5-(furan-3-yl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]-3-phenylpropanamide is sourced from PubChem (CID 24803463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).