(E)-3-[4-acetamido-6-(methylsulfamoylamino)-3-pyridinyl]-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]prop-2-enamide

C22H25N5O5S — CID 171483086

IUPAC(E)-3-[4-acetamido-6-(methylsulfamoylamino)-3-pyridinyl]-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]prop-2-enamide
SMILESCNS(=O)(=O)Nc1cc(NC(C)=O)c(/C=C/C(=O)N(C)Cc2oc3ccccc3c2C)cn1
InChIInChI=1S/C22H25N5O5S/c1-14-17-7-5-6-8-19(17)32-20(14)13-27(4)22(29)10-9-16-12-24-21(26-33(30,31)23-3)11-18(16)25-15(2)28/h5-12,23H,13H2,1-4H3,(H2,24,25,26,28)/b10-9+
InChIKeyQGBLVFCFRIXBAH-MDZDMXLPSA-N
MW471.54 g/mol
LogP2.64
Rot. Bonds8

About (E)-3-[4-acetamido-6-(methylsulfamoylamino)-3-pyridinyl]-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]prop-2-enamide

(E)-3-[4-acetamido-6-(methylsulfamoylamino)-3-pyridinyl]-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]prop-2-enamide (PubChem CID 171483086) has the molecular formula C22H25N5O5S and a molecular weight of 471.54 g/mol. Its IUPAC name is (E)-3-[4-acetamido-6-(methylsulfamoylamino)-3-pyridinyl]-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-acetamido-6-(methylsulfamoylamino)-3-pyridinyl]-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]prop-2-enamide
PubChem CID171483086
Molecular FormulaC22H25N5O5S
Molecular Weight471.54 g/mol
Exact Mass471.16
IUPAC Name(E)-3-[4-acetamido-6-(methylsulfamoylamino)-3-pyridinyl]-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]prop-2-enamide
SMILESCNS(=O)(=O)Nc1cc(NC(C)=O)c(/C=C/C(=O)N(C)Cc2oc3ccccc3c2C)cn1
InChIInChI=1S/C22H25N5O5S/c1-14-17-7-5-6-8-19(17)32-20(14)13-27(4)22(29)10-9-16-12-24-21(26-33(30,31)23-3)11-18(16)25-15(2)28/h5-12,23H,13H2,1-4H3,(H2,24,25,26,28)/b10-9+
InChIKeyQGBLVFCFRIXBAH-MDZDMXLPSA-N
XLogP2.64
TPSA133.64 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.54
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (E)-3-[4-acetamido-6-(methylsulfamoylamino)-3-pyridinyl]-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-3-[6-(anilinosulfamoylamino)-3-pyridinyl]-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]prop-2-enamide
CID 171483048
(E)-N-[(6-fluoro-3,7-dimethyl-1-benzofuran-2-yl)methyl]-N-methyl-3-[6-(methylsulfamoylamino)-3-pyridinyl]prop-2-enamide
CID 171483058
(E)-3-(2,2-dimethyl-3,4-dihydropyrido[3,2-b][1,4]oxazin-7-yl)-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]prop-2-enamide;hydron;chloride
CID 66966691
methanesulfonic acid;N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]-3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enamide
CID 173018181
N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]-3-(4-methyl-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enamide
CID 66966887
(E)-3-(2,2-dimethyl-3-oxo-1,4-dihydropyrido[2,3-b]pyrazin-7-yl)-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]prop-2-enamide
CID 146571771
(E)-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]-3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enamide;propane
CID 164917787
N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]-3-(2-oxo-1,3,4,5-tetrahydropyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enamide;hydrochloride
CID 66967125
benzenesulfonic acid;(E)-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]-3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enamide
CID 25028892
(E)-3-(6-hydroxy-6-methyl-7-oxo-5,8-dihydro-1,8-naphthyridin-3-yl)-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]prop-2-enamide
CID 146571858
2-[6-[(E)-3-[methyl-[(3-methyl-1-benzofuran-2-yl)methyl]amino]-3-oxoprop-1-enyl]-2-oxo-1,4-dihydropyrido[2,3-d]pyrimidin-3-yl]ethylcarbamic acid
CID 139490500
(E)-3-(7-hydroxy-7-methyl-8-oxo-9H-pyrido[2,3-b]azepin-3-yl)-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]prop-2-enamide
CID 146571864

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-acetamido-6-(methylsulfamoylamino)-3-pyridinyl]-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]prop-2-enamide?
The IUPAC name of (E)-3-[4-acetamido-6-(methylsulfamoylamino)-3-pyridinyl]-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]prop-2-enamide (CID 171483086) is (E)-3-[4-acetamido-6-(methylsulfamoylamino)-3-pyridinyl]-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[4-acetamido-6-(methylsulfamoylamino)-3-pyridinyl]-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]prop-2-enamide?
The canonical SMILES for (E)-3-[4-acetamido-6-(methylsulfamoylamino)-3-pyridinyl]-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]prop-2-enamide is CNS(=O)(=O)Nc1cc(NC(C)=O)c(/C=C/C(=O)N(C)Cc2oc3ccccc3c2C)cn1.
What is the InChIKey of (E)-3-[4-acetamido-6-(methylsulfamoylamino)-3-pyridinyl]-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]prop-2-enamide?
The InChIKey is QGBLVFCFRIXBAH-MDZDMXLPSA-N. The full InChI is InChI=1S/C22H25N5O5S/c1-14-17-7-5-6-8-19(17)32-20(14)13-27(4)22(29)10-9-16-12-24-21(26-33(30,31)23-3)11-18(16)25-15(2)28/h5-12,23H,13H2,1-4H3,(H2,24,25,26,28)/b10-9+.
What are the key properties of (E)-3-[4-acetamido-6-(methylsulfamoylamino)-3-pyridinyl]-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]prop-2-enamide?
(E)-3-[4-acetamido-6-(methylsulfamoylamino)-3-pyridinyl]-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]prop-2-enamide has a molecular weight of 471.54 g/mol, XLogP of 2.64, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-acetamido-6-(methylsulfamoylamino)-3-pyridinyl]-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]prop-2-enamide is sourced from PubChem (CID 171483086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).