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

C26H24N4O2S — CID 70316389

IUPAC5-[2-(furan-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-[1-(methylamino)-3-phenylpropan-2-yl]thiophene-2-carboxamide
SMILESCNCC(Cc1ccccc1)NC(=O)c1ccc(-c2ccnc3[nH]c(-c4ccoc4)cc23)s1
InChIInChI=1S/C26H24N4O2S/c1-27-15-19(13-17-5-3-2-4-6-17)29-26(31)24-8-7-23(33-24)20-9-11-28-25-21(20)14-22(30-25)18-10-12-32-16-18/h2-12,14,16,19,27H,13,15H2,1H3,(H,28,30)(H,29,31)
InChIKeyZKZFRHDJQRGNFO-UHFFFAOYSA-N
MW456.57 g/mol
LogP5.11
Rot. Bonds8

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

5-[2-(furan-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-[1-(methylamino)-3-phenylpropan-2-yl]thiophene-2-carboxamide (PubChem CID 70316389) has the molecular formula C26H24N4O2S and a molecular weight of 456.57 g/mol. Its IUPAC name is 5-[2-(furan-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-[1-(methylamino)-3-phenylpropan-2-yl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-[2-(furan-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-[1-(methylamino)-3-phenylpropan-2-yl]thiophene-2-carboxamide
PubChem CID70316389
Molecular FormulaC26H24N4O2S
Molecular Weight456.57 g/mol
Exact Mass456.16
IUPAC Name5-[2-(furan-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-[1-(methylamino)-3-phenylpropan-2-yl]thiophene-2-carboxamide
SMILESCNCC(Cc1ccccc1)NC(=O)c1ccc(-c2ccnc3[nH]c(-c4ccoc4)cc23)s1
InChIInChI=1S/C26H24N4O2S/c1-27-15-19(13-17-5-3-2-4-6-17)29-26(31)24-8-7-23(33-24)20-9-11-28-25-21(20)14-22(30-25)18-10-12-32-16-18/h2-12,14,16,19,27H,13,15H2,1H3,(H,28,30)(H,29,31)
InChIKeyZKZFRHDJQRGNFO-UHFFFAOYSA-N
XLogP5.11
TPSA82.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.57
LogP ≤ 55.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(furan-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-[1-(methylamino)-3-phenylpropan-2-yl]thiophene-2-carboxamide?
The IUPAC name of 5-[2-(furan-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-[1-(methylamino)-3-phenylpropan-2-yl]thiophene-2-carboxamide (CID 70316389) is 5-[2-(furan-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-[1-(methylamino)-3-phenylpropan-2-yl]thiophene-2-carboxamide.
What is the SMILES notation for 5-[2-(furan-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-[1-(methylamino)-3-phenylpropan-2-yl]thiophene-2-carboxamide?
The canonical SMILES for 5-[2-(furan-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-[1-(methylamino)-3-phenylpropan-2-yl]thiophene-2-carboxamide is CNCC(Cc1ccccc1)NC(=O)c1ccc(-c2ccnc3[nH]c(-c4ccoc4)cc23)s1.
What is the InChIKey of 5-[2-(furan-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-[1-(methylamino)-3-phenylpropan-2-yl]thiophene-2-carboxamide?
The InChIKey is ZKZFRHDJQRGNFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O2S/c1-27-15-19(13-17-5-3-2-4-6-17)29-26(31)24-8-7-23(33-24)20-9-11-28-25-21(20)14-22(30-25)18-10-12-32-16-18/h2-12,14,16,19,27H,13,15H2,1H3,(H,28,30)(H,29,31).
What are the key properties of 5-[2-(furan-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-[1-(methylamino)-3-phenylpropan-2-yl]thiophene-2-carboxamide?
5-[2-(furan-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-[1-(methylamino)-3-phenylpropan-2-yl]thiophene-2-carboxamide has a molecular weight of 456.57 g/mol, XLogP of 5.11, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(furan-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-[1-(methylamino)-3-phenylpropan-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 70316389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).