(E)-N-[[5-[(2S)-butan-2-yl]-2-hydroxyphenyl]carbamothioyl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide

C24H22Cl2N2O3S — CID 26019872

IUPAC(E)-N-[[5-[(2S)-butan-2-yl]-2-hydroxyphenyl]carbamothioyl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide
SMILESCC[C@H](C)c1ccc(O)c(NC(=S)NC(=O)/C=C/c2ccc(-c3cc(Cl)cc(Cl)c3)o2)c1
InChIInChI=1S/C24H22Cl2N2O3S/c1-3-14(2)15-4-7-21(29)20(12-15)27-24(32)28-23(30)9-6-19-5-8-22(31-19)16-10-17(25)13-18(26)11-16/h4-14,29H,3H2,1-2H3,(H2,27,28,30,32)/b9-6+/t14-/m0/s1
InChIKeyVSQJYLYJWUTGBT-MRZGDXHCSA-N
MW489.42 g/mol
LogP7.00
Rot. Bonds6

About (E)-N-[[5-[(2S)-butan-2-yl]-2-hydroxyphenyl]carbamothioyl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide

(E)-N-[[5-[(2S)-butan-2-yl]-2-hydroxyphenyl]carbamothioyl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide (PubChem CID 26019872) has the molecular formula C24H22Cl2N2O3S and a molecular weight of 489.42 g/mol. Its IUPAC name is (E)-N-[[5-[(2S)-butan-2-yl]-2-hydroxyphenyl]carbamothioyl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[[5-[(2S)-butan-2-yl]-2-hydroxyphenyl]carbamothioyl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide
PubChem CID26019872
Molecular FormulaC24H22Cl2N2O3S
Molecular Weight489.42 g/mol
Exact Mass488.07
IUPAC Name(E)-N-[[5-[(2S)-butan-2-yl]-2-hydroxyphenyl]carbamothioyl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide
SMILESCC[C@H](C)c1ccc(O)c(NC(=S)NC(=O)/C=C/c2ccc(-c3cc(Cl)cc(Cl)c3)o2)c1
InChIInChI=1S/C24H22Cl2N2O3S/c1-3-14(2)15-4-7-21(29)20(12-15)27-24(32)28-23(30)9-6-19-5-8-22(31-19)16-10-17(25)13-18(26)11-16/h4-14,29H,3H2,1-2H3,(H2,27,28,30,32)/b9-6+/t14-/m0/s1
InChIKeyVSQJYLYJWUTGBT-MRZGDXHCSA-N
XLogP7.00
TPSA74.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.42
LogP ≤ 57.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[(5-butan-2-yl-2-hydroxyphenyl)carbamothioyl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide
CID 17114338
(E)-N-[[5-[(2S)-butan-2-yl]-2-hydroxyphenyl]carbamothioyl]-3-(furan-2-yl)prop-2-enamide
CID 884603
(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[(2-methylphenyl)carbamothioyl]prop-2-enamide
CID 22779420
(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[(2-sulfanylphenyl)carbamothioyl]prop-2-enamide
CID 17103938
3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[(2-hydroxy-5-propan-2-ylphenyl)carbamothioyl]prop-2-enamide
CID 3681523
(E)-N-[(4-butan-2-ylphenyl)carbamothioyl]-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enamide
CID 22782880
(E)-N-[[4-[(2R)-butan-2-yl]phenyl]carbamothioyl]-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enamide
CID 51617567
N-[(2-butan-2-ylphenyl)carbamothioyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide
CID 5224357
(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[[3-(propanoylamino)phenyl]carbamothioyl]prop-2-enamide
CID 17114339
(E)-N-[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide
CID 17318721
N-[(5-butan-2-yl-2-hydroxyphenyl)carbamothioyl]acetamide
CID 17099998
(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[(2-methoxy-5-nitrophenyl)carbamothioyl]prop-2-enamide
CID 17114368

Frequently Asked Questions

What is the IUPAC name of (E)-N-[[5-[(2S)-butan-2-yl]-2-hydroxyphenyl]carbamothioyl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide?
The IUPAC name of (E)-N-[[5-[(2S)-butan-2-yl]-2-hydroxyphenyl]carbamothioyl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide (CID 26019872) is (E)-N-[[5-[(2S)-butan-2-yl]-2-hydroxyphenyl]carbamothioyl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide.
What is the SMILES notation for (E)-N-[[5-[(2S)-butan-2-yl]-2-hydroxyphenyl]carbamothioyl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide?
The canonical SMILES for (E)-N-[[5-[(2S)-butan-2-yl]-2-hydroxyphenyl]carbamothioyl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide is CC[C@H](C)c1ccc(O)c(NC(=S)NC(=O)/C=C/c2ccc(-c3cc(Cl)cc(Cl)c3)o2)c1.
What is the InChIKey of (E)-N-[[5-[(2S)-butan-2-yl]-2-hydroxyphenyl]carbamothioyl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide?
The InChIKey is VSQJYLYJWUTGBT-MRZGDXHCSA-N. The full InChI is InChI=1S/C24H22Cl2N2O3S/c1-3-14(2)15-4-7-21(29)20(12-15)27-24(32)28-23(30)9-6-19-5-8-22(31-19)16-10-17(25)13-18(26)11-16/h4-14,29H,3H2,1-2H3,(H2,27,28,30,32)/b9-6+/t14-/m0/s1.
What are the key properties of (E)-N-[[5-[(2S)-butan-2-yl]-2-hydroxyphenyl]carbamothioyl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide?
(E)-N-[[5-[(2S)-butan-2-yl]-2-hydroxyphenyl]carbamothioyl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide has a molecular weight of 489.42 g/mol, XLogP of 7.00, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[[5-[(2S)-butan-2-yl]-2-hydroxyphenyl]carbamothioyl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide is sourced from PubChem (CID 26019872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).