[5-[[furan-2-ylmethyl(thiophene-2-carbonyl)amino]methyl]-2-methoxyphenyl] methanesulfonate

C19H19NO6S2 — CID 3959774

IUPAC[5-[[furan-2-ylmethyl(thiophene-2-carbonyl)amino]methyl]-2-methoxyphenyl] methanesulfonate
SMILESCOc1ccc(CN(Cc2ccco2)C(=O)c2cccs2)cc1OS(C)(=O)=O
InChIInChI=1S/C19H19NO6S2/c1-24-16-8-7-14(11-17(16)26-28(2,22)23)12-20(13-15-5-3-9-25-15)19(21)18-6-4-10-27-18/h3-11H,12-13H2,1-2H3
InChIKeyXKUQCPXYSKDPFZ-UHFFFAOYSA-N
MW421.50 g/mol
LogP3.53
Rot. Bonds8

About [5-[[furan-2-ylmethyl(thiophene-2-carbonyl)amino]methyl]-2-methoxyphenyl] methanesulfonate

[5-[[furan-2-ylmethyl(thiophene-2-carbonyl)amino]methyl]-2-methoxyphenyl] methanesulfonate (PubChem CID 3959774) has the molecular formula C19H19NO6S2 and a molecular weight of 421.50 g/mol. Its IUPAC name is [5-[[furan-2-ylmethyl(thiophene-2-carbonyl)amino]methyl]-2-methoxyphenyl] methanesulfonate.

Molecular Properties

Compound Name[5-[[furan-2-ylmethyl(thiophene-2-carbonyl)amino]methyl]-2-methoxyphenyl] methanesulfonate
PubChem CID3959774
Molecular FormulaC19H19NO6S2
Molecular Weight421.50 g/mol
Exact Mass421.07
IUPAC Name[5-[[furan-2-ylmethyl(thiophene-2-carbonyl)amino]methyl]-2-methoxyphenyl] methanesulfonate
SMILESCOc1ccc(CN(Cc2ccco2)C(=O)c2cccs2)cc1OS(C)(=O)=O
InChIInChI=1S/C19H19NO6S2/c1-24-16-8-7-14(11-17(16)26-28(2,22)23)12-20(13-15-5-3-9-25-15)19(21)18-6-4-10-27-18/h3-11H,12-13H2,1-2H3
InChIKeyXKUQCPXYSKDPFZ-UHFFFAOYSA-N
XLogP3.53
TPSA86.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[5-[[(4-fluorobenzoyl)-(furan-2-ylmethyl)amino]methyl]-2-methoxyphenyl] methanesulfonate
CID 3379948
[5-[[[(2R)-2-chloropropanoyl]-(furan-2-ylmethyl)amino]methyl]-2-methoxyphenyl] methanesulfonate
CID 7260573
[5-[[furan-2-ylmethyl(phenylcarbamoyl)amino]methyl]-2-methoxyphenyl] methanesulfonate
CID 46123678
N,N-bis(furan-2-ylmethyl)thiophene-2-carboxamide
CID 52548112
[5-[[butan-2-yl(thiophene-2-carbonyl)amino]methyl]-2-methoxyphenyl] methanesulfonate
CID 46123276
[5-[[(2-ethoxyphenyl)carbamoyl-(furan-2-ylmethyl)amino]methyl]-2-methoxyphenyl] methanesulfonate
CID 4537719
[4-[[furan-2-ylmethyl-(4-methoxybenzoyl)amino]methyl]phenyl] methanesulfonate
CID 3367007
[5-[[acetyl(furan-2-ylmethyl)amino]methyl]-2-methoxyphenyl] 3,4-dichlorobenzenesulfonate
CID 71955237
3-ethoxy-N-(furan-2-ylmethyl)-4-methoxy-N-(thiophen-2-ylmethyl)benzamide
CID 31833854
[5-[[furan-2-ylmethyl-[3-(trifluoromethyl)benzoyl]amino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate
CID 4166499
[5-[[(2,6-dichlorobenzoyl)-(furan-2-ylmethyl)amino]methyl]-2-methoxyphenyl] 4-acetamidobenzenesulfonate
CID 175511109
N-[(3,4-dimethoxyphenyl)methyl]-2-[furan-2-ylmethyl(thiophen-2-ylmethyl)amino]acetamide
CID 8678042

Frequently Asked Questions

What is the IUPAC name of [5-[[furan-2-ylmethyl(thiophene-2-carbonyl)amino]methyl]-2-methoxyphenyl] methanesulfonate?
The IUPAC name of [5-[[furan-2-ylmethyl(thiophene-2-carbonyl)amino]methyl]-2-methoxyphenyl] methanesulfonate (CID 3959774) is [5-[[furan-2-ylmethyl(thiophene-2-carbonyl)amino]methyl]-2-methoxyphenyl] methanesulfonate.
What is the SMILES notation for [5-[[furan-2-ylmethyl(thiophene-2-carbonyl)amino]methyl]-2-methoxyphenyl] methanesulfonate?
The canonical SMILES for [5-[[furan-2-ylmethyl(thiophene-2-carbonyl)amino]methyl]-2-methoxyphenyl] methanesulfonate is COc1ccc(CN(Cc2ccco2)C(=O)c2cccs2)cc1OS(C)(=O)=O.
What is the InChIKey of [5-[[furan-2-ylmethyl(thiophene-2-carbonyl)amino]methyl]-2-methoxyphenyl] methanesulfonate?
The InChIKey is XKUQCPXYSKDPFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO6S2/c1-24-16-8-7-14(11-17(16)26-28(2,22)23)12-20(13-15-5-3-9-25-15)19(21)18-6-4-10-27-18/h3-11H,12-13H2,1-2H3.
What are the key properties of [5-[[furan-2-ylmethyl(thiophene-2-carbonyl)amino]methyl]-2-methoxyphenyl] methanesulfonate?
[5-[[furan-2-ylmethyl(thiophene-2-carbonyl)amino]methyl]-2-methoxyphenyl] methanesulfonate has a molecular weight of 421.50 g/mol, XLogP of 3.53, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[furan-2-ylmethyl(thiophene-2-carbonyl)amino]methyl]-2-methoxyphenyl] methanesulfonate is sourced from PubChem (CID 3959774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).