2-[[2-[(3-bromobenzoyl)amino]-3-(furan-2-yl)prop-2-enoyl]amino]acetic acid

C16H13BrN2O5 — CID 3292544

IUPAC2-[[2-[(3-bromobenzoyl)amino]-3-(furan-2-yl)prop-2-enoyl]amino]acetic acid
SMILESO=C(O)CNC(=O)C(=Cc1ccco1)NC(=O)c1cccc(Br)c1
InChIInChI=1S/C16H13BrN2O5/c17-11-4-1-3-10(7-11)15(22)19-13(8-12-5-2-6-24-12)16(23)18-9-14(20)21/h1-8H,9H2,(H,18,23)(H,19,22)(H,20,21)
InChIKeyGPWWPZVJEKCVII-UHFFFAOYSA-N
MW393.19 g/mol
LogP2.01
Rot. Bonds6

About 2-[[2-[(3-bromobenzoyl)amino]-3-(furan-2-yl)prop-2-enoyl]amino]acetic acid

2-[[2-[(3-bromobenzoyl)amino]-3-(furan-2-yl)prop-2-enoyl]amino]acetic acid (PubChem CID 3292544) has the molecular formula C16H13BrN2O5 and a molecular weight of 393.19 g/mol. Its IUPAC name is 2-[[2-[(3-bromobenzoyl)amino]-3-(furan-2-yl)prop-2-enoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[(3-bromobenzoyl)amino]-3-(furan-2-yl)prop-2-enoyl]amino]acetic acid
PubChem CID3292544
Molecular FormulaC16H13BrN2O5
Molecular Weight393.19 g/mol
Exact Mass392.00
IUPAC Name2-[[2-[(3-bromobenzoyl)amino]-3-(furan-2-yl)prop-2-enoyl]amino]acetic acid
SMILESO=C(O)CNC(=O)C(=Cc1ccco1)NC(=O)c1cccc(Br)c1
InChIInChI=1S/C16H13BrN2O5/c17-11-4-1-3-10(7-11)15(22)19-13(8-12-5-2-6-24-12)16(23)18-9-14(20)21/h1-8H,9H2,(H,18,23)(H,19,22)(H,20,21)
InChIKeyGPWWPZVJEKCVII-UHFFFAOYSA-N
XLogP2.01
TPSA108.64 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.19
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-3-amino-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-3-bromobenzamide
CID 2294220
N-[1-(furan-2-yl)-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]benzamide
CID 3092968
3-[[[(Z)-2-benzamido-3-(furan-2-yl)prop-2-enoyl]amino]methyl]-N-methylbenzamide
CID 86942349
N-[(E)-1-(furan-2-yl)-3-(2-methoxyethylamino)-3-oxoprop-1-en-2-yl]benzamide
CID 2063946
N-[3-[[3-[[2-benzamido-3-(furan-2-yl)prop-2-enoyl]amino]-2-hydroxypropyl]amino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 3821366
N-[(Z)-1-(furan-2-yl)-3-hydrazinyl-3-oxoprop-1-en-2-yl]benzamide
CID 5305148
N-[(Z)-1-(furan-2-yl)-3-oxo-3-(3-phenylpropylamino)prop-1-en-2-yl]benzamide
CID 86942198
N-[1-(furan-2-yl)-3-(3-methoxypropylamino)-3-oxoprop-1-en-2-yl]benzamide
CID 2873413
N-[(Z)-1-(furan-2-yl)-3-oxo-3-(2-phenylpropylamino)prop-1-en-2-yl]benzamide
CID 133218762
N-[3-[(4-chlorophenyl)methylamino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 4521478
N-[(Z)-1-(furan-2-yl)-3-[1-(4-methylphenyl)propylamino]-3-oxoprop-1-en-2-yl]-3-methylbenzamide
CID 133210858
N-[(Z)-1-(furan-2-yl)-3-(4-methylpentylamino)-3-oxoprop-1-en-2-yl]benzamide
CID 86942346

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(3-bromobenzoyl)amino]-3-(furan-2-yl)prop-2-enoyl]amino]acetic acid?
The IUPAC name of 2-[[2-[(3-bromobenzoyl)amino]-3-(furan-2-yl)prop-2-enoyl]amino]acetic acid (CID 3292544) is 2-[[2-[(3-bromobenzoyl)amino]-3-(furan-2-yl)prop-2-enoyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[(3-bromobenzoyl)amino]-3-(furan-2-yl)prop-2-enoyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[(3-bromobenzoyl)amino]-3-(furan-2-yl)prop-2-enoyl]amino]acetic acid is O=C(O)CNC(=O)C(=Cc1ccco1)NC(=O)c1cccc(Br)c1.
What is the InChIKey of 2-[[2-[(3-bromobenzoyl)amino]-3-(furan-2-yl)prop-2-enoyl]amino]acetic acid?
The InChIKey is GPWWPZVJEKCVII-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrN2O5/c17-11-4-1-3-10(7-11)15(22)19-13(8-12-5-2-6-24-12)16(23)18-9-14(20)21/h1-8H,9H2,(H,18,23)(H,19,22)(H,20,21).
What are the key properties of 2-[[2-[(3-bromobenzoyl)amino]-3-(furan-2-yl)prop-2-enoyl]amino]acetic acid?
2-[[2-[(3-bromobenzoyl)amino]-3-(furan-2-yl)prop-2-enoyl]amino]acetic acid has a molecular weight of 393.19 g/mol, XLogP of 2.01, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(3-bromobenzoyl)amino]-3-(furan-2-yl)prop-2-enoyl]amino]acetic acid is sourced from PubChem (CID 3292544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).