methyl 5-[4-[(2-sulfanylacetyl)amino]phenyl]furan-2-carboxylate

C14H13NO4S — CID 25257380

IUPACmethyl 5-[4-[(2-sulfanylacetyl)amino]phenyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(-c2ccc(NC(=O)CS)cc2)o1
InChIInChI=1S/C14H13NO4S/c1-18-14(17)12-7-6-11(19-12)9-2-4-10(5-3-9)15-13(16)8-20/h2-7,20H,8H2,1H3,(H,15,16)
InChIKeyKORSKWMHUVDGAT-UHFFFAOYSA-N
MW291.33 g/mol
LogP2.60
Rot. Bonds4

About methyl 5-[4-[(2-sulfanylacetyl)amino]phenyl]furan-2-carboxylate

methyl 5-[4-[(2-sulfanylacetyl)amino]phenyl]furan-2-carboxylate (PubChem CID 25257380) has the molecular formula C14H13NO4S and a molecular weight of 291.33 g/mol. Its IUPAC name is methyl 5-[4-[(2-sulfanylacetyl)amino]phenyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[4-[(2-sulfanylacetyl)amino]phenyl]furan-2-carboxylate
PubChem CID25257380
Molecular FormulaC14H13NO4S
Molecular Weight291.33 g/mol
Exact Mass291.06
IUPAC Namemethyl 5-[4-[(2-sulfanylacetyl)amino]phenyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(-c2ccc(NC(=O)CS)cc2)o1
InChIInChI=1S/C14H13NO4S/c1-18-14(17)12-7-6-11(19-12)9-2-4-10(5-3-9)15-13(16)8-20/h2-7,20H,8H2,1H3,(H,15,16)
InChIKeyKORSKWMHUVDGAT-UHFFFAOYSA-N
XLogP2.60
TPSA68.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.33
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[(2-sulfanylacetyl)amino]benzoate
CID 59707367
methyl 5-[4-[(4-phenylphenyl)carbamoyl]phenyl]furan-2-carboxylate
CID 175731652
methyl 5-(4-propan-2-ylphenyl)furan-2-carboxylate
CID 20750206
methyl 5-[4-(2,2-dicyanoethenylamino)phenyl]furan-2-carboxylate
CID 168542399
[2-(4-methoxyanilino)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate
CID 7691610
N-[4-(butanoylamino)phenyl]-5-(4-chlorophenyl)furan-2-carboxamide
CID 5343907
5-[4-[(4-acetamidophenyl)carbamoylamino]phenyl]furan-2-carboxylic acid
CID 68831033
N,5-bis(4-chlorophenyl)furan-2-carboxamide
CID 781867
[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate
CID 22830997
methyl 4-[[2-[[2-(4-fluorophenyl)acetyl]amino]acetyl]amino]benzoate
CID 112999943
(4-methoxycarbonylphenyl)methyl 5-(4-acetylphenyl)furan-2-carboxylate
CID 7728035
2-(4-bromophenyl)-N-[4-[5-(hydroxymethyl)furan-2-yl]phenyl]acetamide
CID 28666456

Frequently Asked Questions

What is the IUPAC name of methyl 5-[4-[(2-sulfanylacetyl)amino]phenyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[4-[(2-sulfanylacetyl)amino]phenyl]furan-2-carboxylate (CID 25257380) is methyl 5-[4-[(2-sulfanylacetyl)amino]phenyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[4-[(2-sulfanylacetyl)amino]phenyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[4-[(2-sulfanylacetyl)amino]phenyl]furan-2-carboxylate is COC(=O)c1ccc(-c2ccc(NC(=O)CS)cc2)o1.
What is the InChIKey of methyl 5-[4-[(2-sulfanylacetyl)amino]phenyl]furan-2-carboxylate?
The InChIKey is KORSKWMHUVDGAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO4S/c1-18-14(17)12-7-6-11(19-12)9-2-4-10(5-3-9)15-13(16)8-20/h2-7,20H,8H2,1H3,(H,15,16).
What are the key properties of methyl 5-[4-[(2-sulfanylacetyl)amino]phenyl]furan-2-carboxylate?
methyl 5-[4-[(2-sulfanylacetyl)amino]phenyl]furan-2-carboxylate has a molecular weight of 291.33 g/mol, XLogP of 2.60, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[4-[(2-sulfanylacetyl)amino]phenyl]furan-2-carboxylate is sourced from PubChem (CID 25257380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).