(E)-N-[[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]carbamothioyl]-3-(5-methylfuran-2-yl)prop-2-enamide

C23H21N3O4S2 — CID 6171404

IUPAC(E)-N-[[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]carbamothioyl]-3-(5-methylfuran-2-yl)prop-2-enamide
SMILESCc1ccc(/C=C/C(=O)NC(=S)Nc2ccc(S(=O)(=O)N3CCc4ccccc43)cc2)o1
InChIInChI=1S/C23H21N3O4S2/c1-16-6-9-19(30-16)10-13-22(27)25-23(31)24-18-7-11-20(12-8-18)32(28,29)26-15-14-17-4-2-3-5-21(17)26/h2-13H,14-15H2,1H3,(H2,24,25,27,31)/b13-10+
InChIKeyWONKBNTUWIAIBS-JLHYYAGUSA-N
MW467.57 g/mol
LogP3.87
Rot. Bonds5

About (E)-N-[[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]carbamothioyl]-3-(5-methylfuran-2-yl)prop-2-enamide

(E)-N-[[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]carbamothioyl]-3-(5-methylfuran-2-yl)prop-2-enamide (PubChem CID 6171404) has the molecular formula C23H21N3O4S2 and a molecular weight of 467.57 g/mol. Its IUPAC name is (E)-N-[[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]carbamothioyl]-3-(5-methylfuran-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]carbamothioyl]-3-(5-methylfuran-2-yl)prop-2-enamide
PubChem CID6171404
Molecular FormulaC23H21N3O4S2
Molecular Weight467.57 g/mol
Exact Mass467.10
IUPAC Name(E)-N-[[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]carbamothioyl]-3-(5-methylfuran-2-yl)prop-2-enamide
SMILESCc1ccc(/C=C/C(=O)NC(=S)Nc2ccc(S(=O)(=O)N3CCc4ccccc43)cc2)o1
InChIInChI=1S/C23H21N3O4S2/c1-16-6-9-19(30-16)10-13-22(27)25-23(31)24-18-7-11-20(12-8-18)32(28,29)26-15-14-17-4-2-3-5-21(17)26/h2-13H,14-15H2,1H3,(H2,24,25,27,31)/b13-10+
InChIKeyWONKBNTUWIAIBS-JLHYYAGUSA-N
XLogP3.87
TPSA91.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.57
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(5-methylfuran-2-yl)-N-[(4-piperidin-1-ylsulfonylphenyl)carbamothioyl]prop-2-enamide
CID 6171405
(E)-N-[[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide
CID 17176205
(E)-N-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 1291625
(E)-N-[(4-anilinophenyl)carbamothioyl]-3-(5-methylfuran-2-yl)prop-2-enamide
CID 6171188
(E)-N-[[4-(diethylsulfamoyl)phenyl]carbamothioyl]-3-(5-methylfuran-2-yl)prop-2-enamide
CID 6171532
1-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]-3-(2-methylphenyl)thiourea
CID 25237349
N-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]acetamide
CID 720099
N-[[4-[benzyl(methyl)sulfamoyl]phenyl]carbamothioyl]-3-(5-methylfuran-2-yl)prop-2-enamide
CID 4636066
(E)-N-[(4-fluorophenyl)carbamothioyl]-3-(5-methylfuran-2-yl)prop-2-enamide
CID 922712
N-[[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]carbamothioyl]-2-fluorobenzamide
CID 4950375
(E)-3-(4-bromophenyl)-N-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]prop-2-enamide
CID 137433207
2-butoxy-N-[[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]carbamothioyl]benzamide
CID 4941479

Frequently Asked Questions

What is the IUPAC name of (E)-N-[[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]carbamothioyl]-3-(5-methylfuran-2-yl)prop-2-enamide?
The IUPAC name of (E)-N-[[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]carbamothioyl]-3-(5-methylfuran-2-yl)prop-2-enamide (CID 6171404) is (E)-N-[[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]carbamothioyl]-3-(5-methylfuran-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]carbamothioyl]-3-(5-methylfuran-2-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]carbamothioyl]-3-(5-methylfuran-2-yl)prop-2-enamide is Cc1ccc(/C=C/C(=O)NC(=S)Nc2ccc(S(=O)(=O)N3CCc4ccccc43)cc2)o1.
What is the InChIKey of (E)-N-[[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]carbamothioyl]-3-(5-methylfuran-2-yl)prop-2-enamide?
The InChIKey is WONKBNTUWIAIBS-JLHYYAGUSA-N. The full InChI is InChI=1S/C23H21N3O4S2/c1-16-6-9-19(30-16)10-13-22(27)25-23(31)24-18-7-11-20(12-8-18)32(28,29)26-15-14-17-4-2-3-5-21(17)26/h2-13H,14-15H2,1H3,(H2,24,25,27,31)/b13-10+.
What are the key properties of (E)-N-[[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]carbamothioyl]-3-(5-methylfuran-2-yl)prop-2-enamide?
(E)-N-[[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]carbamothioyl]-3-(5-methylfuran-2-yl)prop-2-enamide has a molecular weight of 467.57 g/mol, XLogP of 3.87, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]carbamothioyl]-3-(5-methylfuran-2-yl)prop-2-enamide is sourced from PubChem (CID 6171404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).