N-[(3S)-3-(1-benzofuran-2-yl)-3-hydroxypropyl]-5-bromofuran-2-carboxamide

C16H14BrNO4 — CID 97414288

IUPACN-[(3S)-3-(1-benzofuran-2-yl)-3-hydroxypropyl]-5-bromofuran-2-carboxamide
SMILESO=C(NCC[C@H](O)c1cc2ccccc2o1)c1ccc(Br)o1
InChIInChI=1S/C16H14BrNO4/c17-15-6-5-13(22-15)16(20)18-8-7-11(19)14-9-10-3-1-2-4-12(10)21-14/h1-6,9,11,19H,7-8H2,(H,18,20)/t11-/m0/s1
InChIKeyZOISXXNKUDSJBZ-NSHDSACASA-N
MW364.20 g/mol
LogP3.64
Rot. Bonds5

About N-[(3S)-3-(1-benzofuran-2-yl)-3-hydroxypropyl]-5-bromofuran-2-carboxamide

N-[(3S)-3-(1-benzofuran-2-yl)-3-hydroxypropyl]-5-bromofuran-2-carboxamide (PubChem CID 97414288) has the molecular formula C16H14BrNO4 and a molecular weight of 364.20 g/mol. Its IUPAC name is N-[(3S)-3-(1-benzofuran-2-yl)-3-hydroxypropyl]-5-bromofuran-2-carboxamide.

Molecular Properties

Compound NameN-[(3S)-3-(1-benzofuran-2-yl)-3-hydroxypropyl]-5-bromofuran-2-carboxamide
PubChem CID97414288
Molecular FormulaC16H14BrNO4
Molecular Weight364.20 g/mol
Exact Mass363.01
IUPAC NameN-[(3S)-3-(1-benzofuran-2-yl)-3-hydroxypropyl]-5-bromofuran-2-carboxamide
SMILESO=C(NCC[C@H](O)c1cc2ccccc2o1)c1ccc(Br)o1
InChIInChI=1S/C16H14BrNO4/c17-15-6-5-13(22-15)16(20)18-8-7-11(19)14-9-10-3-1-2-4-12(10)21-14/h1-6,9,11,19H,7-8H2,(H,18,20)/t11-/m0/s1
InChIKeyZOISXXNKUDSJBZ-NSHDSACASA-N
XLogP3.64
TPSA75.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.20
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-bromo-N-(3-hydroxy-3-phenylpropyl)furan-2-carboxamide
CID 90499560
(2S)-N-[(3R)-3-(1-benzofuran-2-yl)-3-hydroxypropyl]-2-phenoxypropanamide
CID 97414269
N-[3-(1-benzofuran-2-yl)-3-hydroxypropyl]-5-cyclopropyl-1,2-oxazole-3-carboxamide
CID 71804264
N-[(3S)-3-(1-benzofuran-2-yl)-3-hydroxypropyl]-5-cyclopropyl-1,2-oxazole-3-carboxamide
CID 97414306
1-[3-(1-benzofuran-2-yl)-3-hydroxypropyl]-3-(2-methylphenyl)urea
CID 71804286
N-[(3S)-3-(1-benzofuran-2-yl)-3-hydroxypropyl]-4-phenyloxane-4-carboxamide
CID 97414295
1-(1-benzofuran-2-yl)-3-(ethylamino)propan-1-ol
CID 71150503
1-[3-(1-benzofuran-2-yl)-3-hydroxypropyl]-3-thiophen-2-ylurea
CID 71804285
1-[3-(1-benzofuran-2-yl)-3-hydroxypropyl]-3-(oxan-4-yl)urea
CID 91812855
1-(1-benzofuran-2-yl)-2-(4-bromophenyl)ethanol
CID 63017494
N-[1-(1-benzofuran-2-yl)ethyl]-5-bromo-N-methylfuran-2-carboxamide
CID 46551193
5-bromo-N-[(2S)-2-hydroxy-2-naphthalen-1-ylethyl]furan-2-carboxamide
CID 95367180

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-3-(1-benzofuran-2-yl)-3-hydroxypropyl]-5-bromofuran-2-carboxamide?
The IUPAC name of N-[(3S)-3-(1-benzofuran-2-yl)-3-hydroxypropyl]-5-bromofuran-2-carboxamide (CID 97414288) is N-[(3S)-3-(1-benzofuran-2-yl)-3-hydroxypropyl]-5-bromofuran-2-carboxamide.
What is the SMILES notation for N-[(3S)-3-(1-benzofuran-2-yl)-3-hydroxypropyl]-5-bromofuran-2-carboxamide?
The canonical SMILES for N-[(3S)-3-(1-benzofuran-2-yl)-3-hydroxypropyl]-5-bromofuran-2-carboxamide is O=C(NCC[C@H](O)c1cc2ccccc2o1)c1ccc(Br)o1.
What is the InChIKey of N-[(3S)-3-(1-benzofuran-2-yl)-3-hydroxypropyl]-5-bromofuran-2-carboxamide?
The InChIKey is ZOISXXNKUDSJBZ-NSHDSACASA-N. The full InChI is InChI=1S/C16H14BrNO4/c17-15-6-5-13(22-15)16(20)18-8-7-11(19)14-9-10-3-1-2-4-12(10)21-14/h1-6,9,11,19H,7-8H2,(H,18,20)/t11-/m0/s1.
What are the key properties of N-[(3S)-3-(1-benzofuran-2-yl)-3-hydroxypropyl]-5-bromofuran-2-carboxamide?
N-[(3S)-3-(1-benzofuran-2-yl)-3-hydroxypropyl]-5-bromofuran-2-carboxamide has a molecular weight of 364.20 g/mol, XLogP of 3.64, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-3-(1-benzofuran-2-yl)-3-hydroxypropyl]-5-bromofuran-2-carboxamide is sourced from PubChem (CID 97414288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).