N-[2-[4-(hydroxycarbamothioyl)phenoxy]ethyl]-4-(5-methoxy-1-benzofuran-2-yl)-2-oxopent-3-enamide

C23H22N2O6S — CID 91404659

IUPACN-[2-[4-(hydroxycarbamothioyl)phenoxy]ethyl]-4-(5-methoxy-1-benzofuran-2-yl)-2-oxopent-3-enamide
SMILESCOc1ccc2oc(C(C)=CC(=O)C(=O)NCCOc3ccc(C(=S)NO)cc3)cc2c1
InChIInChI=1S/C23H22N2O6S/c1-14(21-13-16-12-18(29-2)7-8-20(16)31-21)11-19(26)22(27)24-9-10-30-17-5-3-15(4-6-17)23(32)25-28/h3-8,11-13,28H,9-10H2,1-2H3,(H,24,27)(H,25,32)
InChIKeyWODZWFRVXVDVBI-UHFFFAOYSA-N
MW454.50 g/mol
LogP3.26
Rot. Bonds9

About N-[2-[4-(hydroxycarbamothioyl)phenoxy]ethyl]-4-(5-methoxy-1-benzofuran-2-yl)-2-oxopent-3-enamide

N-[2-[4-(hydroxycarbamothioyl)phenoxy]ethyl]-4-(5-methoxy-1-benzofuran-2-yl)-2-oxopent-3-enamide (PubChem CID 91404659) has the molecular formula C23H22N2O6S and a molecular weight of 454.50 g/mol. Its IUPAC name is N-[2-[4-(hydroxycarbamothioyl)phenoxy]ethyl]-4-(5-methoxy-1-benzofuran-2-yl)-2-oxopent-3-enamide.

Molecular Properties

Compound NameN-[2-[4-(hydroxycarbamothioyl)phenoxy]ethyl]-4-(5-methoxy-1-benzofuran-2-yl)-2-oxopent-3-enamide
PubChem CID91404659
Molecular FormulaC23H22N2O6S
Molecular Weight454.50 g/mol
Exact Mass454.12
IUPAC NameN-[2-[4-(hydroxycarbamothioyl)phenoxy]ethyl]-4-(5-methoxy-1-benzofuran-2-yl)-2-oxopent-3-enamide
SMILESCOc1ccc2oc(C(C)=CC(=O)C(=O)NCCOc3ccc(C(=S)NO)cc3)cc2c1
InChIInChI=1S/C23H22N2O6S/c1-14(21-13-16-12-18(29-2)7-8-20(16)31-21)11-19(26)22(27)24-9-10-30-17-5-3-15(4-6-17)23(32)25-28/h3-8,11-13,28H,9-10H2,1-2H3,(H,24,27)(H,25,32)
InChIKeyWODZWFRVXVDVBI-UHFFFAOYSA-N
XLogP3.26
TPSA110.03 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.50
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-[2-(dimethylamino)ethoxy]-N-[2-[4-(hydroxycarbamothioyl)phenoxy]ethyl]-1-benzofuran-2-carboxamide
CID 87641545
N-[2-[4-(hydroxycarbamothioyl)phenoxy]ethyl]-5-piperidin-4-yloxy-1-benzofuran-2-carboxamide
CID 87642245
(E)-N-[2-[4-(hydroxycarbamothioyl)phenoxy]ethyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 87640882
N-hydroxy-4-methoxybenzenecarbothioamide
CID 12637483
N-[2-[4-(hydroxycarbamothioyl)phenoxy]ethyl]-2-methoxynaphthalene-1-carboxamide
CID 87641341
(E)-3-(furan-3-yl)-N-[2-[4-(hydroxycarbamothioyl)phenoxy]ethyl]prop-2-enamide
CID 87642239
3,4-difluoro-N-[2-[4-(hydroxycarbamothioyl)phenoxy]ethyl]benzamide
CID 87640488
methyl 4-bromo-3-(5-methoxy-1-benzofuran-2-yl)but-2-enoate
CID 131843760
methyl 2-(4-methoxybenzoyl)-1-benzofuran-5-carboxylate
CID 170871861
6-methoxy-N-(2-phenoxyethyl)naphthalene-2-carboxamide
CID 5302937
(4-chlorophenyl)-(5-methoxy-1-benzofuran-2-yl)methanone
CID 2797594
N-[2-[4-(hydroxycarbamothioyl)phenoxy]ethyl]-3-(2-methoxyethoxymethyl)-1-benzofuran-2-carboxamide
CID 87641117

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(hydroxycarbamothioyl)phenoxy]ethyl]-4-(5-methoxy-1-benzofuran-2-yl)-2-oxopent-3-enamide?
The IUPAC name of N-[2-[4-(hydroxycarbamothioyl)phenoxy]ethyl]-4-(5-methoxy-1-benzofuran-2-yl)-2-oxopent-3-enamide (CID 91404659) is N-[2-[4-(hydroxycarbamothioyl)phenoxy]ethyl]-4-(5-methoxy-1-benzofuran-2-yl)-2-oxopent-3-enamide.
What is the SMILES notation for N-[2-[4-(hydroxycarbamothioyl)phenoxy]ethyl]-4-(5-methoxy-1-benzofuran-2-yl)-2-oxopent-3-enamide?
The canonical SMILES for N-[2-[4-(hydroxycarbamothioyl)phenoxy]ethyl]-4-(5-methoxy-1-benzofuran-2-yl)-2-oxopent-3-enamide is COc1ccc2oc(C(C)=CC(=O)C(=O)NCCOc3ccc(C(=S)NO)cc3)cc2c1.
What is the InChIKey of N-[2-[4-(hydroxycarbamothioyl)phenoxy]ethyl]-4-(5-methoxy-1-benzofuran-2-yl)-2-oxopent-3-enamide?
The InChIKey is WODZWFRVXVDVBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O6S/c1-14(21-13-16-12-18(29-2)7-8-20(16)31-21)11-19(26)22(27)24-9-10-30-17-5-3-15(4-6-17)23(32)25-28/h3-8,11-13,28H,9-10H2,1-2H3,(H,24,27)(H,25,32).
What are the key properties of N-[2-[4-(hydroxycarbamothioyl)phenoxy]ethyl]-4-(5-methoxy-1-benzofuran-2-yl)-2-oxopent-3-enamide?
N-[2-[4-(hydroxycarbamothioyl)phenoxy]ethyl]-4-(5-methoxy-1-benzofuran-2-yl)-2-oxopent-3-enamide has a molecular weight of 454.50 g/mol, XLogP of 3.26, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(hydroxycarbamothioyl)phenoxy]ethyl]-4-(5-methoxy-1-benzofuran-2-yl)-2-oxopent-3-enamide is sourced from PubChem (CID 91404659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).