(E)-2-cyano-3-(3,4-dihydroxy-5-iodophenyl)-N-[(3-hydroxy-4-methylphenyl)methyl]prop-2-enethioamide

C18H15IN2O3S — CID 137093207

IUPAC(E)-2-cyano-3-(3,4-dihydroxy-5-iodophenyl)-N-[(3-hydroxy-4-methylphenyl)methyl]prop-2-enethioamide
SMILESCc1ccc(CNC(=S)/C(C#N)=C/c2cc(O)c(O)c(I)c2)cc1O
InChIInChI=1S/C18H15IN2O3S/c1-10-2-3-11(6-15(10)22)9-21-18(25)13(8-20)4-12-5-14(19)17(24)16(23)7-12/h2-7,22-24H,9H2,1H3,(H,21,25)/b13-4+
InChIKeyDQHUCNLVNTXBDV-YIXHJXPBSA-N
MW466.30 g/mol
LogP3.74
Rot. Bonds4

About (E)-2-cyano-3-(3,4-dihydroxy-5-iodophenyl)-N-[(3-hydroxy-4-methylphenyl)methyl]prop-2-enethioamide

(E)-2-cyano-3-(3,4-dihydroxy-5-iodophenyl)-N-[(3-hydroxy-4-methylphenyl)methyl]prop-2-enethioamide (PubChem CID 137093207) has the molecular formula C18H15IN2O3S and a molecular weight of 466.30 g/mol. Its IUPAC name is (E)-2-cyano-3-(3,4-dihydroxy-5-iodophenyl)-N-[(3-hydroxy-4-methylphenyl)methyl]prop-2-enethioamide.

Molecular Properties

Compound Name(E)-2-cyano-3-(3,4-dihydroxy-5-iodophenyl)-N-[(3-hydroxy-4-methylphenyl)methyl]prop-2-enethioamide
PubChem CID137093207
Molecular FormulaC18H15IN2O3S
Molecular Weight466.30 g/mol
Exact Mass465.98
IUPAC Name(E)-2-cyano-3-(3,4-dihydroxy-5-iodophenyl)-N-[(3-hydroxy-4-methylphenyl)methyl]prop-2-enethioamide
SMILESCc1ccc(CNC(=S)/C(C#N)=C/c2cc(O)c(O)c(I)c2)cc1O
InChIInChI=1S/C18H15IN2O3S/c1-10-2-3-11(6-15(10)22)9-21-18(25)13(8-20)4-12-5-14(19)17(24)16(23)7-12/h2-7,22-24H,9H2,1H3,(H,21,25)/b13-4+
InChIKeyDQHUCNLVNTXBDV-YIXHJXPBSA-N
XLogP3.74
TPSA96.51 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.30
LogP ≤ 53.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-(3,4-dihydroxy-5-iodophenyl)-N-[(3-hydroxy-4-methylphenyl)methyl]prop-2-enethioamide?
The IUPAC name of (E)-2-cyano-3-(3,4-dihydroxy-5-iodophenyl)-N-[(3-hydroxy-4-methylphenyl)methyl]prop-2-enethioamide (CID 137093207) is (E)-2-cyano-3-(3,4-dihydroxy-5-iodophenyl)-N-[(3-hydroxy-4-methylphenyl)methyl]prop-2-enethioamide.
What is the SMILES notation for (E)-2-cyano-3-(3,4-dihydroxy-5-iodophenyl)-N-[(3-hydroxy-4-methylphenyl)methyl]prop-2-enethioamide?
The canonical SMILES for (E)-2-cyano-3-(3,4-dihydroxy-5-iodophenyl)-N-[(3-hydroxy-4-methylphenyl)methyl]prop-2-enethioamide is Cc1ccc(CNC(=S)/C(C#N)=C/c2cc(O)c(O)c(I)c2)cc1O.
What is the InChIKey of (E)-2-cyano-3-(3,4-dihydroxy-5-iodophenyl)-N-[(3-hydroxy-4-methylphenyl)methyl]prop-2-enethioamide?
The InChIKey is DQHUCNLVNTXBDV-YIXHJXPBSA-N. The full InChI is InChI=1S/C18H15IN2O3S/c1-10-2-3-11(6-15(10)22)9-21-18(25)13(8-20)4-12-5-14(19)17(24)16(23)7-12/h2-7,22-24H,9H2,1H3,(H,21,25)/b13-4+.
What are the key properties of (E)-2-cyano-3-(3,4-dihydroxy-5-iodophenyl)-N-[(3-hydroxy-4-methylphenyl)methyl]prop-2-enethioamide?
(E)-2-cyano-3-(3,4-dihydroxy-5-iodophenyl)-N-[(3-hydroxy-4-methylphenyl)methyl]prop-2-enethioamide has a molecular weight of 466.30 g/mol, XLogP of 3.74, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-(3,4-dihydroxy-5-iodophenyl)-N-[(3-hydroxy-4-methylphenyl)methyl]prop-2-enethioamide is sourced from PubChem (CID 137093207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).