1-(4-hydroxy-3-methoxyphenyl)-N-[3-(4-sulfanylphenyl)phenyl]cyclopropane-1-carboxamide

C23H21NO3S — CID 59664464

IUPAC1-(4-hydroxy-3-methoxyphenyl)-N-[3-(4-sulfanylphenyl)phenyl]cyclopropane-1-carboxamide
SMILESCOc1cc(C2(C(=O)Nc3cccc(-c4ccc(S)cc4)c3)CC2)ccc1O
InChIInChI=1S/C23H21NO3S/c1-27-21-14-17(7-10-20(21)25)23(11-12-23)22(26)24-18-4-2-3-16(13-18)15-5-8-19(28)9-6-15/h2-10,13-14,25,28H,11-12H2,1H3,(H,24,26)
InChIKeyFEPKYVQOVPLENL-UHFFFAOYSA-N
MW391.49 g/mol
LogP5.03
Rot. Bonds5

About 1-(4-hydroxy-3-methoxyphenyl)-N-[3-(4-sulfanylphenyl)phenyl]cyclopropane-1-carboxamide

1-(4-hydroxy-3-methoxyphenyl)-N-[3-(4-sulfanylphenyl)phenyl]cyclopropane-1-carboxamide (PubChem CID 59664464) has the molecular formula C23H21NO3S and a molecular weight of 391.49 g/mol. Its IUPAC name is 1-(4-hydroxy-3-methoxyphenyl)-N-[3-(4-sulfanylphenyl)phenyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-(4-hydroxy-3-methoxyphenyl)-N-[3-(4-sulfanylphenyl)phenyl]cyclopropane-1-carboxamide
PubChem CID59664464
Molecular FormulaC23H21NO3S
Molecular Weight391.49 g/mol
Exact Mass391.12
IUPAC Name1-(4-hydroxy-3-methoxyphenyl)-N-[3-(4-sulfanylphenyl)phenyl]cyclopropane-1-carboxamide
SMILESCOc1cc(C2(C(=O)Nc3cccc(-c4ccc(S)cc4)c3)CC2)ccc1O
InChIInChI=1S/C23H21NO3S/c1-27-21-14-17(7-10-20(21)25)23(11-12-23)22(26)24-18-4-2-3-16(13-18)15-5-8-19(28)9-6-15/h2-10,13-14,25,28H,11-12H2,1H3,(H,24,26)
InChIKeyFEPKYVQOVPLENL-UHFFFAOYSA-N
XLogP5.03
TPSA58.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.49
LogP ≤ 55.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxy-3-methoxyphenyl)-N-[3-(4-sulfanylphenyl)phenyl]cyclopropane-1-carboxamide?
The IUPAC name of 1-(4-hydroxy-3-methoxyphenyl)-N-[3-(4-sulfanylphenyl)phenyl]cyclopropane-1-carboxamide (CID 59664464) is 1-(4-hydroxy-3-methoxyphenyl)-N-[3-(4-sulfanylphenyl)phenyl]cyclopropane-1-carboxamide.
What is the SMILES notation for 1-(4-hydroxy-3-methoxyphenyl)-N-[3-(4-sulfanylphenyl)phenyl]cyclopropane-1-carboxamide?
The canonical SMILES for 1-(4-hydroxy-3-methoxyphenyl)-N-[3-(4-sulfanylphenyl)phenyl]cyclopropane-1-carboxamide is COc1cc(C2(C(=O)Nc3cccc(-c4ccc(S)cc4)c3)CC2)ccc1O.
What is the InChIKey of 1-(4-hydroxy-3-methoxyphenyl)-N-[3-(4-sulfanylphenyl)phenyl]cyclopropane-1-carboxamide?
The InChIKey is FEPKYVQOVPLENL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO3S/c1-27-21-14-17(7-10-20(21)25)23(11-12-23)22(26)24-18-4-2-3-16(13-18)15-5-8-19(28)9-6-15/h2-10,13-14,25,28H,11-12H2,1H3,(H,24,26).
What are the key properties of 1-(4-hydroxy-3-methoxyphenyl)-N-[3-(4-sulfanylphenyl)phenyl]cyclopropane-1-carboxamide?
1-(4-hydroxy-3-methoxyphenyl)-N-[3-(4-sulfanylphenyl)phenyl]cyclopropane-1-carboxamide has a molecular weight of 391.49 g/mol, XLogP of 5.03, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxy-3-methoxyphenyl)-N-[3-(4-sulfanylphenyl)phenyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 59664464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).