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

C26H24N4O2S — CID 24804782

IUPAC2-(aminomethyl)-N-[5-(furan-3-yl)-4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]-3-phenylpropanamide
SMILESCc1[nH]c2ncccc2c1-c1cc(NC(=O)C(CN)Cc2ccccc2)sc1-c1ccoc1
InChIInChI=1S/C26H24N4O2S/c1-16-23(20-8-5-10-28-25(20)29-16)21-13-22(33-24(21)18-9-11-32-15-18)30-26(31)19(14-27)12-17-6-3-2-4-7-17/h2-11,13,15,19H,12,14,27H2,1H3,(H,28,29)(H,30,31)
InChIKeyRUWJHZDXZDYXQG-UHFFFAOYSA-N
MW456.57 g/mol
LogP5.62
Rot. Bonds7

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

2-(aminomethyl)-N-[5-(furan-3-yl)-4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]-3-phenylpropanamide (PubChem CID 24804782) has the molecular formula C26H24N4O2S and a molecular weight of 456.57 g/mol. Its IUPAC name is 2-(aminomethyl)-N-[5-(furan-3-yl)-4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]-3-phenylpropanamide.

Molecular Properties

Compound Name2-(aminomethyl)-N-[5-(furan-3-yl)-4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]-3-phenylpropanamide
PubChem CID24804782
Molecular FormulaC26H24N4O2S
Molecular Weight456.57 g/mol
Exact Mass456.16
IUPAC Name2-(aminomethyl)-N-[5-(furan-3-yl)-4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]-3-phenylpropanamide
SMILESCc1[nH]c2ncccc2c1-c1cc(NC(=O)C(CN)Cc2ccccc2)sc1-c1ccoc1
InChIInChI=1S/C26H24N4O2S/c1-16-23(20-8-5-10-28-25(20)29-16)21-13-22(33-24(21)18-9-11-32-15-18)30-26(31)19(14-27)12-17-6-3-2-4-7-17/h2-11,13,15,19H,12,14,27H2,1H3,(H,28,29)(H,30,31)
InChIKeyRUWJHZDXZDYXQG-UHFFFAOYSA-N
XLogP5.62
TPSA96.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.57
LogP ≤ 55.62
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-(2-methyl-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-(2-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]-3-phenylpropanamide (CID 24804782) is 2-(aminomethyl)-N-[5-(furan-3-yl)-4-(2-methyl-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-(2-methyl-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-(2-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]-3-phenylpropanamide is Cc1[nH]c2ncccc2c1-c1cc(NC(=O)C(CN)Cc2ccccc2)sc1-c1ccoc1.
What is the InChIKey of 2-(aminomethyl)-N-[5-(furan-3-yl)-4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]-3-phenylpropanamide?
The InChIKey is RUWJHZDXZDYXQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O2S/c1-16-23(20-8-5-10-28-25(20)29-16)21-13-22(33-24(21)18-9-11-32-15-18)30-26(31)19(14-27)12-17-6-3-2-4-7-17/h2-11,13,15,19H,12,14,27H2,1H3,(H,28,29)(H,30,31).
What are the key properties of 2-(aminomethyl)-N-[5-(furan-3-yl)-4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]-3-phenylpropanamide?
2-(aminomethyl)-N-[5-(furan-3-yl)-4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]-3-phenylpropanamide has a molecular weight of 456.57 g/mol, XLogP of 5.62, 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-(2-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]-3-phenylpropanamide is sourced from PubChem (CID 24804782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).