5-[(3-carboxylato-5-phenylfuran-2-yl)methylsulfanylmethyl]-2-methylfuran-3-carboxylate

C19H14O6S-2 — CID 59286359

IUPAC5-[(3-carboxylato-5-phenylfuran-2-yl)methylsulfanylmethyl]-2-methylfuran-3-carboxylate
SMILESCc1oc(CSCc2oc(-c3ccccc3)cc2C(=O)[O-])cc1C(=O)[O-]
InChIInChI=1S/C19H16O6S/c1-11-14(18(20)21)7-13(24-11)9-26-10-17-15(19(22)23)8-16(25-17)12-5-3-2-4-6-12/h2-8H,9-10H2,1H3,(H,20,21)(H,22,23)/p-2
InChIKeyIMRNXDPRGBDDDX-UHFFFAOYSA-L
MW370.38 g/mol
LogP2.01
Rot. Bonds7

About 5-[(3-carboxylato-5-phenylfuran-2-yl)methylsulfanylmethyl]-2-methylfuran-3-carboxylate

5-[(3-carboxylato-5-phenylfuran-2-yl)methylsulfanylmethyl]-2-methylfuran-3-carboxylate (PubChem CID 59286359) has the molecular formula C19H14O6S-2 and a molecular weight of 370.38 g/mol. Its IUPAC name is 5-[(3-carboxylato-5-phenylfuran-2-yl)methylsulfanylmethyl]-2-methylfuran-3-carboxylate.

Molecular Properties

Compound Name5-[(3-carboxylato-5-phenylfuran-2-yl)methylsulfanylmethyl]-2-methylfuran-3-carboxylate
PubChem CID59286359
Molecular FormulaC19H14O6S-2
Molecular Weight370.38 g/mol
Exact Mass370.05
IUPAC Name5-[(3-carboxylato-5-phenylfuran-2-yl)methylsulfanylmethyl]-2-methylfuran-3-carboxylate
SMILESCc1oc(CSCc2oc(-c3ccccc3)cc2C(=O)[O-])cc1C(=O)[O-]
InChIInChI=1S/C19H16O6S/c1-11-14(18(20)21)7-13(24-11)9-26-10-17-15(19(22)23)8-16(25-17)12-5-3-2-4-6-12/h2-8H,9-10H2,1H3,(H,20,21)(H,22,23)/p-2
InChIKeyIMRNXDPRGBDDDX-UHFFFAOYSA-L
XLogP2.01
TPSA106.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.38
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 5-[(3-carboxylato-5-phenylfuran-2-yl)methylsulfanylmethyl]-2-methylfuran-3-carboxylate with MolForge

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Related Compounds

2-methyl-5-[(5-methylfuran-2-yl)methylsulfanylmethyl]furan-3-carboxylic acid
CID 135253629
methyl 2-(methylsulfanylmethyl)-5-phenylfuran-3-carboxylate
CID 68512547
5-[(4-chlorophenyl)methylsulfanylmethyl]-2-methylfuran-3-carboxylic acid
CID 113222013
(4-chlorophenyl)-(2-methyl-5-phenylfuran-3-yl)methanone
CID 10827816
methyl 2-(aminomethyl)-5-phenylfuran-3-carboxylate
CID 885353
5-[(2-ethoxy-2-oxoethyl)sulfanylmethyl]-2-methylfuran-3-carboxylic acid
CID 43618208
2-methyl-5-(4-methylphenyl)furan-3-carboxylic acid
CID 2794742
5-[(3-hydroxy-2-methylpropyl)sulfanylmethyl]-2-methylfuran-3-carboxylic acid
CID 66105718
5-(benzylsulfanylmethyl)-3-methylfuran-2-carboxylic acid
CID 43620874
N'-hydroxy-2-methyl-5-phenylfuran-3-carboximidamide
CID 126969675
(6-methoxy-6-oxohexyl) 2-methyl-5-phenylfuran-3-carboxylate
CID 45257319
2-methyl-5-phenylfuran-3-amine
CID 68824327

Frequently Asked Questions

What is the IUPAC name of 5-[(3-carboxylato-5-phenylfuran-2-yl)methylsulfanylmethyl]-2-methylfuran-3-carboxylate?
The IUPAC name of 5-[(3-carboxylato-5-phenylfuran-2-yl)methylsulfanylmethyl]-2-methylfuran-3-carboxylate (CID 59286359) is 5-[(3-carboxylato-5-phenylfuran-2-yl)methylsulfanylmethyl]-2-methylfuran-3-carboxylate.
What is the SMILES notation for 5-[(3-carboxylato-5-phenylfuran-2-yl)methylsulfanylmethyl]-2-methylfuran-3-carboxylate?
The canonical SMILES for 5-[(3-carboxylato-5-phenylfuran-2-yl)methylsulfanylmethyl]-2-methylfuran-3-carboxylate is Cc1oc(CSCc2oc(-c3ccccc3)cc2C(=O)[O-])cc1C(=O)[O-].
What is the InChIKey of 5-[(3-carboxylato-5-phenylfuran-2-yl)methylsulfanylmethyl]-2-methylfuran-3-carboxylate?
The InChIKey is IMRNXDPRGBDDDX-UHFFFAOYSA-L. The full InChI is InChI=1S/C19H16O6S/c1-11-14(18(20)21)7-13(24-11)9-26-10-17-15(19(22)23)8-16(25-17)12-5-3-2-4-6-12/h2-8H,9-10H2,1H3,(H,20,21)(H,22,23)/p-2.
What are the key properties of 5-[(3-carboxylato-5-phenylfuran-2-yl)methylsulfanylmethyl]-2-methylfuran-3-carboxylate?
5-[(3-carboxylato-5-phenylfuran-2-yl)methylsulfanylmethyl]-2-methylfuran-3-carboxylate has a molecular weight of 370.38 g/mol, XLogP of 2.01, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-carboxylato-5-phenylfuran-2-yl)methylsulfanylmethyl]-2-methylfuran-3-carboxylate is sourced from PubChem (CID 59286359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).