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

C26H22N4OS — CID 24803787

IUPACN-(2-amino-1-phenylethyl)-4-phenyl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide
SMILESNCC(NC(=O)c1cc(-c2ccccc2)c(-c2ccnc3[nH]ccc23)s1)c1ccccc1
InChIInChI=1S/C26H22N4OS/c27-16-22(18-9-5-2-6-10-18)30-26(31)23-15-21(17-7-3-1-4-8-17)24(32-23)19-11-13-28-25-20(19)12-14-29-25/h1-15,22H,16,27H2,(H,28,29)(H,30,31)
InChIKeyNOROMZLDWXCWKI-UHFFFAOYSA-N
MW438.56 g/mol
LogP5.39
Rot. Bonds6

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

N-(2-amino-1-phenylethyl)-4-phenyl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide (PubChem CID 24803787) has the molecular formula C26H22N4OS and a molecular weight of 438.56 g/mol. Its IUPAC name is N-(2-amino-1-phenylethyl)-4-phenyl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-(2-amino-1-phenylethyl)-4-phenyl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide
PubChem CID24803787
Molecular FormulaC26H22N4OS
Molecular Weight438.56 g/mol
Exact Mass438.15
IUPAC NameN-(2-amino-1-phenylethyl)-4-phenyl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide
SMILESNCC(NC(=O)c1cc(-c2ccccc2)c(-c2ccnc3[nH]ccc23)s1)c1ccccc1
InChIInChI=1S/C26H22N4OS/c27-16-22(18-9-5-2-6-10-18)30-26(31)23-15-21(17-7-3-1-4-8-17)24(32-23)19-11-13-28-25-20(19)12-14-29-25/h1-15,22H,16,27H2,(H,28,29)(H,30,31)
InChIKeyNOROMZLDWXCWKI-UHFFFAOYSA-N
XLogP5.39
TPSA83.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.56
LogP ≤ 55.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2-amino-1-phenylethyl)-4-phenyl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide?
The IUPAC name of N-(2-amino-1-phenylethyl)-4-phenyl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide (CID 24803787) is N-(2-amino-1-phenylethyl)-4-phenyl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide.
What is the SMILES notation for N-(2-amino-1-phenylethyl)-4-phenyl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide?
The canonical SMILES for N-(2-amino-1-phenylethyl)-4-phenyl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide is NCC(NC(=O)c1cc(-c2ccccc2)c(-c2ccnc3[nH]ccc23)s1)c1ccccc1.
What is the InChIKey of N-(2-amino-1-phenylethyl)-4-phenyl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide?
The InChIKey is NOROMZLDWXCWKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4OS/c27-16-22(18-9-5-2-6-10-18)30-26(31)23-15-21(17-7-3-1-4-8-17)24(32-23)19-11-13-28-25-20(19)12-14-29-25/h1-15,22H,16,27H2,(H,28,29)(H,30,31).
What are the key properties of N-(2-amino-1-phenylethyl)-4-phenyl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide?
N-(2-amino-1-phenylethyl)-4-phenyl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide has a molecular weight of 438.56 g/mol, XLogP of 5.39, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-1-phenylethyl)-4-phenyl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide is sourced from PubChem (CID 24803787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).