(E)-3-[[4-(3-carbamoyl-4-hydroxynaphthalen-1-yl)oxy-3-methylphenyl]methylsulfanyl]prop-2-enoic acid

C22H19NO5S — CID 59899967

IUPAC(E)-3-[[4-(3-carbamoyl-4-hydroxynaphthalen-1-yl)oxy-3-methylphenyl]methylsulfanyl]prop-2-enoic acid
SMILESCc1cc(CS/C=C/C(=O)O)ccc1Oc1cc(C(N)=O)c(O)c2ccccc12
InChIInChI=1S/C22H19NO5S/c1-13-10-14(12-29-9-8-20(24)25)6-7-18(13)28-19-11-17(22(23)27)21(26)16-5-3-2-4-15(16)19/h2-11,26H,12H2,1H3,(H2,23,27)(H,24,25)/b9-8+
InChIKeyVUKHEYSHHXSJRC-CMDGGOBGSA-N
MW409.46 g/mol
LogP4.58
Rot. Bonds7

About (E)-3-[[4-(3-carbamoyl-4-hydroxynaphthalen-1-yl)oxy-3-methylphenyl]methylsulfanyl]prop-2-enoic acid

(E)-3-[[4-(3-carbamoyl-4-hydroxynaphthalen-1-yl)oxy-3-methylphenyl]methylsulfanyl]prop-2-enoic acid (PubChem CID 59899967) has the molecular formula C22H19NO5S and a molecular weight of 409.46 g/mol. Its IUPAC name is (E)-3-[[4-(3-carbamoyl-4-hydroxynaphthalen-1-yl)oxy-3-methylphenyl]methylsulfanyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[[4-(3-carbamoyl-4-hydroxynaphthalen-1-yl)oxy-3-methylphenyl]methylsulfanyl]prop-2-enoic acid
PubChem CID59899967
Molecular FormulaC22H19NO5S
Molecular Weight409.46 g/mol
Exact Mass409.10
IUPAC Name(E)-3-[[4-(3-carbamoyl-4-hydroxynaphthalen-1-yl)oxy-3-methylphenyl]methylsulfanyl]prop-2-enoic acid
SMILESCc1cc(CS/C=C/C(=O)O)ccc1Oc1cc(C(N)=O)c(O)c2ccccc12
InChIInChI=1S/C22H19NO5S/c1-13-10-14(12-29-9-8-20(24)25)6-7-18(13)28-19-11-17(22(23)27)21(26)16-5-3-2-4-15(16)19/h2-11,26H,12H2,1H3,(H2,23,27)(H,24,25)/b9-8+
InChIKeyVUKHEYSHHXSJRC-CMDGGOBGSA-N
XLogP4.58
TPSA109.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.46
LogP ≤ 54.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[acetyl(methyl)amino]-4-methylphenoxy]-1-hydroxynaphthalene-2-carboxamide
CID 23383018
1-hydroxy-4-[4-(hydroxymethyl)-2-nitrophenoxy]naphthalene-2-carboxylic acid
CID 11760043
ethyl (Z)-4-benzylsulfanyl-2-oxobut-3-enoate
CID 101018350
2-(3-methyl-4-phenylmethoxyphenyl)acetamide
CID 67539296
2-[4-(4-hydroxy-3,5-dimethylphenoxy)-3-methylphenyl]acetic acid
CID 123385522
1-hydroxy-4-(2-methoxyethoxy)naphthalene-2-carboxylic acid
CID 23464074
4-(hydroxymethyl)-2-methylbenzamide
CID 69484226
1-hydroxy-4-[2-(4-methylphenoxy)ethoxy]naphthalene-2-carboxylic acid
CID 54339362
(2R)-2-amino-3-[4-(4-hydroxy-3,5-dimethylphenoxy)-3-methylphenyl]propanoic acid
CID 143752223
[4-(2-ethylphenoxy)-3-methylphenyl]methanol
CID 62125436
8-hydroxy-5-methylquinoline-7-carboxamide
CID 21271433
2-[(4-methoxy-3-methylphenyl)methylsulfanyl]acetic acid
CID 931256

Frequently Asked Questions

What is the IUPAC name of (E)-3-[[4-(3-carbamoyl-4-hydroxynaphthalen-1-yl)oxy-3-methylphenyl]methylsulfanyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[[4-(3-carbamoyl-4-hydroxynaphthalen-1-yl)oxy-3-methylphenyl]methylsulfanyl]prop-2-enoic acid (CID 59899967) is (E)-3-[[4-(3-carbamoyl-4-hydroxynaphthalen-1-yl)oxy-3-methylphenyl]methylsulfanyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[[4-(3-carbamoyl-4-hydroxynaphthalen-1-yl)oxy-3-methylphenyl]methylsulfanyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[[4-(3-carbamoyl-4-hydroxynaphthalen-1-yl)oxy-3-methylphenyl]methylsulfanyl]prop-2-enoic acid is Cc1cc(CS/C=C/C(=O)O)ccc1Oc1cc(C(N)=O)c(O)c2ccccc12.
What is the InChIKey of (E)-3-[[4-(3-carbamoyl-4-hydroxynaphthalen-1-yl)oxy-3-methylphenyl]methylsulfanyl]prop-2-enoic acid?
The InChIKey is VUKHEYSHHXSJRC-CMDGGOBGSA-N. The full InChI is InChI=1S/C22H19NO5S/c1-13-10-14(12-29-9-8-20(24)25)6-7-18(13)28-19-11-17(22(23)27)21(26)16-5-3-2-4-15(16)19/h2-11,26H,12H2,1H3,(H2,23,27)(H,24,25)/b9-8+.
What are the key properties of (E)-3-[[4-(3-carbamoyl-4-hydroxynaphthalen-1-yl)oxy-3-methylphenyl]methylsulfanyl]prop-2-enoic acid?
(E)-3-[[4-(3-carbamoyl-4-hydroxynaphthalen-1-yl)oxy-3-methylphenyl]methylsulfanyl]prop-2-enoic acid has a molecular weight of 409.46 g/mol, XLogP of 4.58, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[[4-(3-carbamoyl-4-hydroxynaphthalen-1-yl)oxy-3-methylphenyl]methylsulfanyl]prop-2-enoic acid is sourced from PubChem (CID 59899967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).