N-(2-amino-1-phenylethyl)-5-[1-(benzenesulfonyl)-3-phenylpyrrolo[2,3-b]pyridin-4-yl]-4-bromothiophene-2-carboxamide

C32H25BrN4O3S2 — CID 70316378

IUPACN-(2-amino-1-phenylethyl)-5-[1-(benzenesulfonyl)-3-phenylpyrrolo[2,3-b]pyridin-4-yl]-4-bromothiophene-2-carboxamide
SMILESNCC(NC(=O)c1cc(Br)c(-c2ccnc3c2c(-c2ccccc2)cn3S(=O)(=O)c2ccccc2)s1)c1ccccc1
InChIInChI=1S/C32H25BrN4O3S2/c33-26-18-28(32(38)36-27(19-34)22-12-6-2-7-13-22)41-30(26)24-16-17-35-31-29(24)25(21-10-4-1-5-11-21)20-37(31)42(39,40)23-14-8-3-9-15-23/h1-18,20,27H,19,34H2,(H,36,38)
InChIKeyZJSFMYOTOSPDHM-UHFFFAOYSA-N
MW657.62 g/mol
LogP6.86
Rot. Bonds8

About N-(2-amino-1-phenylethyl)-5-[1-(benzenesulfonyl)-3-phenylpyrrolo[2,3-b]pyridin-4-yl]-4-bromothiophene-2-carboxamide

N-(2-amino-1-phenylethyl)-5-[1-(benzenesulfonyl)-3-phenylpyrrolo[2,3-b]pyridin-4-yl]-4-bromothiophene-2-carboxamide (PubChem CID 70316378) has the molecular formula C32H25BrN4O3S2 and a molecular weight of 657.62 g/mol. Its IUPAC name is N-(2-amino-1-phenylethyl)-5-[1-(benzenesulfonyl)-3-phenylpyrrolo[2,3-b]pyridin-4-yl]-4-bromothiophene-2-carboxamide.

Molecular Properties

Compound NameN-(2-amino-1-phenylethyl)-5-[1-(benzenesulfonyl)-3-phenylpyrrolo[2,3-b]pyridin-4-yl]-4-bromothiophene-2-carboxamide
PubChem CID70316378
Molecular FormulaC32H25BrN4O3S2
Molecular Weight657.62 g/mol
Exact Mass656.06
IUPAC NameN-(2-amino-1-phenylethyl)-5-[1-(benzenesulfonyl)-3-phenylpyrrolo[2,3-b]pyridin-4-yl]-4-bromothiophene-2-carboxamide
SMILESNCC(NC(=O)c1cc(Br)c(-c2ccnc3c2c(-c2ccccc2)cn3S(=O)(=O)c2ccccc2)s1)c1ccccc1
InChIInChI=1S/C32H25BrN4O3S2/c33-26-18-28(32(38)36-27(19-34)22-12-6-2-7-13-22)41-30(26)24-16-17-35-31-29(24)25(21-10-4-1-5-11-21)20-37(31)42(39,40)23-14-8-3-9-15-23/h1-18,20,27H,19,34H2,(H,36,38)
InChIKeyZJSFMYOTOSPDHM-UHFFFAOYSA-N
XLogP6.86
TPSA107.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.62
LogP ≤ 56.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(2-amino-1-phenylethyl)-5-[1-(benzenesulfonyl)-3-phenylpyrrolo[2,3-b]pyridin-4-yl]-4-bromothiophene-2-carboxamide?
The IUPAC name of N-(2-amino-1-phenylethyl)-5-[1-(benzenesulfonyl)-3-phenylpyrrolo[2,3-b]pyridin-4-yl]-4-bromothiophene-2-carboxamide (CID 70316378) is N-(2-amino-1-phenylethyl)-5-[1-(benzenesulfonyl)-3-phenylpyrrolo[2,3-b]pyridin-4-yl]-4-bromothiophene-2-carboxamide.
What is the SMILES notation for N-(2-amino-1-phenylethyl)-5-[1-(benzenesulfonyl)-3-phenylpyrrolo[2,3-b]pyridin-4-yl]-4-bromothiophene-2-carboxamide?
The canonical SMILES for N-(2-amino-1-phenylethyl)-5-[1-(benzenesulfonyl)-3-phenylpyrrolo[2,3-b]pyridin-4-yl]-4-bromothiophene-2-carboxamide is NCC(NC(=O)c1cc(Br)c(-c2ccnc3c2c(-c2ccccc2)cn3S(=O)(=O)c2ccccc2)s1)c1ccccc1.
What is the InChIKey of N-(2-amino-1-phenylethyl)-5-[1-(benzenesulfonyl)-3-phenylpyrrolo[2,3-b]pyridin-4-yl]-4-bromothiophene-2-carboxamide?
The InChIKey is ZJSFMYOTOSPDHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25BrN4O3S2/c33-26-18-28(32(38)36-27(19-34)22-12-6-2-7-13-22)41-30(26)24-16-17-35-31-29(24)25(21-10-4-1-5-11-21)20-37(31)42(39,40)23-14-8-3-9-15-23/h1-18,20,27H,19,34H2,(H,36,38).
What are the key properties of N-(2-amino-1-phenylethyl)-5-[1-(benzenesulfonyl)-3-phenylpyrrolo[2,3-b]pyridin-4-yl]-4-bromothiophene-2-carboxamide?
N-(2-amino-1-phenylethyl)-5-[1-(benzenesulfonyl)-3-phenylpyrrolo[2,3-b]pyridin-4-yl]-4-bromothiophene-2-carboxamide has a molecular weight of 657.62 g/mol, XLogP of 6.86, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-1-phenylethyl)-5-[1-(benzenesulfonyl)-3-phenylpyrrolo[2,3-b]pyridin-4-yl]-4-bromothiophene-2-carboxamide is sourced from PubChem (CID 70316378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).