(2-methoxy-4-prop-2-enylphenyl) 5-(acetamidomethyl)thiophene-2-sulfonate

C17H19NO5S2 — CID 30963781

IUPAC(2-methoxy-4-prop-2-enylphenyl) 5-(acetamidomethyl)thiophene-2-sulfonate
SMILESC=CCc1ccc(OS(=O)(=O)c2ccc(CNC(C)=O)s2)c(OC)c1
InChIInChI=1S/C17H19NO5S2/c1-4-5-13-6-8-15(16(10-13)22-3)23-25(20,21)17-9-7-14(24-17)11-18-12(2)19/h4,6-10H,1,5,11H2,2-3H3,(H,18,19)
InChIKeyCXBNQYCKAWMMRQ-UHFFFAOYSA-N
MW381.48 g/mol
LogP2.89
Rot. Bonds8

About (2-methoxy-4-prop-2-enylphenyl) 5-(acetamidomethyl)thiophene-2-sulfonate

(2-methoxy-4-prop-2-enylphenyl) 5-(acetamidomethyl)thiophene-2-sulfonate (PubChem CID 30963781) has the molecular formula C17H19NO5S2 and a molecular weight of 381.48 g/mol. Its IUPAC name is (2-methoxy-4-prop-2-enylphenyl) 5-(acetamidomethyl)thiophene-2-sulfonate.

Molecular Properties

Compound Name(2-methoxy-4-prop-2-enylphenyl) 5-(acetamidomethyl)thiophene-2-sulfonate
PubChem CID30963781
Molecular FormulaC17H19NO5S2
Molecular Weight381.48 g/mol
Exact Mass381.07
IUPAC Name(2-methoxy-4-prop-2-enylphenyl) 5-(acetamidomethyl)thiophene-2-sulfonate
SMILESC=CCc1ccc(OS(=O)(=O)c2ccc(CNC(C)=O)s2)c(OC)c1
InChIInChI=1S/C17H19NO5S2/c1-4-5-13-6-8-15(16(10-13)22-3)23-25(20,21)17-9-7-14(24-17)11-18-12(2)19/h4,6-10H,1,5,11H2,2-3H3,(H,18,19)
InChIKeyCXBNQYCKAWMMRQ-UHFFFAOYSA-N
XLogP2.89
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-methoxy-4-prop-2-enylphenyl) 5-(acetamidomethyl)thiophene-2-sulfonate?
The IUPAC name of (2-methoxy-4-prop-2-enylphenyl) 5-(acetamidomethyl)thiophene-2-sulfonate (CID 30963781) is (2-methoxy-4-prop-2-enylphenyl) 5-(acetamidomethyl)thiophene-2-sulfonate.
What is the SMILES notation for (2-methoxy-4-prop-2-enylphenyl) 5-(acetamidomethyl)thiophene-2-sulfonate?
The canonical SMILES for (2-methoxy-4-prop-2-enylphenyl) 5-(acetamidomethyl)thiophene-2-sulfonate is C=CCc1ccc(OS(=O)(=O)c2ccc(CNC(C)=O)s2)c(OC)c1.
What is the InChIKey of (2-methoxy-4-prop-2-enylphenyl) 5-(acetamidomethyl)thiophene-2-sulfonate?
The InChIKey is CXBNQYCKAWMMRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO5S2/c1-4-5-13-6-8-15(16(10-13)22-3)23-25(20,21)17-9-7-14(24-17)11-18-12(2)19/h4,6-10H,1,5,11H2,2-3H3,(H,18,19).
What are the key properties of (2-methoxy-4-prop-2-enylphenyl) 5-(acetamidomethyl)thiophene-2-sulfonate?
(2-methoxy-4-prop-2-enylphenyl) 5-(acetamidomethyl)thiophene-2-sulfonate has a molecular weight of 381.48 g/mol, XLogP of 2.89, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxy-4-prop-2-enylphenyl) 5-(acetamidomethyl)thiophene-2-sulfonate is sourced from PubChem (CID 30963781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).