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

C25H22N4O2S — CID 69103107

IUPACN-(1-amino-3-phenylpropan-2-yl)-5-(furan-3-yl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)thiophene-2-carboxamide
SMILESNCC(Cc1ccccc1)NC(=O)c1cc(-c2c[nH]c3ncccc23)c(-c2ccoc2)s1
InChIInChI=1S/C25H22N4O2S/c26-13-18(11-16-5-2-1-3-6-16)29-25(30)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)
InChIKeyNDXFRIMNCDYKET-UHFFFAOYSA-N
MW442.54 g/mol
LogP4.85
Rot. Bonds7

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

N-(1-amino-3-phenylpropan-2-yl)-5-(furan-3-yl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)thiophene-2-carboxamide (PubChem CID 69103107) has the molecular formula C25H22N4O2S and a molecular weight of 442.54 g/mol. Its IUPAC name is N-(1-amino-3-phenylpropan-2-yl)-5-(furan-3-yl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-(1-amino-3-phenylpropan-2-yl)-5-(furan-3-yl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)thiophene-2-carboxamide
PubChem CID69103107
Molecular FormulaC25H22N4O2S
Molecular Weight442.54 g/mol
Exact Mass442.15
IUPAC NameN-(1-amino-3-phenylpropan-2-yl)-5-(furan-3-yl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)thiophene-2-carboxamide
SMILESNCC(Cc1ccccc1)NC(=O)c1cc(-c2c[nH]c3ncccc23)c(-c2ccoc2)s1
InChIInChI=1S/C25H22N4O2S/c26-13-18(11-16-5-2-1-3-6-16)29-25(30)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)
InChIKeyNDXFRIMNCDYKET-UHFFFAOYSA-N
XLogP4.85
TPSA96.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.54
LogP ≤ 54.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1-amino-3-phenylpropan-2-yl)-5-(furan-3-yl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)thiophene-2-carboxamide?
The IUPAC name of N-(1-amino-3-phenylpropan-2-yl)-5-(furan-3-yl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)thiophene-2-carboxamide (CID 69103107) is N-(1-amino-3-phenylpropan-2-yl)-5-(furan-3-yl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)thiophene-2-carboxamide.
What is the SMILES notation for N-(1-amino-3-phenylpropan-2-yl)-5-(furan-3-yl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)thiophene-2-carboxamide?
The canonical SMILES for N-(1-amino-3-phenylpropan-2-yl)-5-(furan-3-yl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)thiophene-2-carboxamide is NCC(Cc1ccccc1)NC(=O)c1cc(-c2c[nH]c3ncccc23)c(-c2ccoc2)s1.
What is the InChIKey of N-(1-amino-3-phenylpropan-2-yl)-5-(furan-3-yl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)thiophene-2-carboxamide?
The InChIKey is NDXFRIMNCDYKET-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O2S/c26-13-18(11-16-5-2-1-3-6-16)29-25(30)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 N-(1-amino-3-phenylpropan-2-yl)-5-(furan-3-yl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)thiophene-2-carboxamide?
N-(1-amino-3-phenylpropan-2-yl)-5-(furan-3-yl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)thiophene-2-carboxamide has a molecular weight of 442.54 g/mol, XLogP of 4.85, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-3-phenylpropan-2-yl)-5-(furan-3-yl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)thiophene-2-carboxamide is sourced from PubChem (CID 69103107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).