methyl 4-[(4-methoxycarbonyl-5-methylthiophen-3-yl)disulfanyl]-2-methylthiophene-3-carboxylate

C14H14O4S4 — CID 16640276

IUPACmethyl 4-[(4-methoxycarbonyl-5-methylthiophen-3-yl)disulfanyl]-2-methylthiophene-3-carboxylate
SMILESCOC(=O)c1c(SSc2csc(C)c2C(=O)OC)csc1C
InChIInChI=1S/C14H14O4S4/c1-7-11(13(15)17-3)9(5-19-7)21-22-10-6-20-8(2)12(10)14(16)18-4/h5-6H,1-4H3
InChIKeyMXGIQIRYYJMGRA-UHFFFAOYSA-N
MW374.53 g/mol
LogP4.80
Rot. Bonds5

About methyl 4-[(4-methoxycarbonyl-5-methylthiophen-3-yl)disulfanyl]-2-methylthiophene-3-carboxylate

methyl 4-[(4-methoxycarbonyl-5-methylthiophen-3-yl)disulfanyl]-2-methylthiophene-3-carboxylate (PubChem CID 16640276) has the molecular formula C14H14O4S4 and a molecular weight of 374.53 g/mol. Its IUPAC name is methyl 4-[(4-methoxycarbonyl-5-methylthiophen-3-yl)disulfanyl]-2-methylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(4-methoxycarbonyl-5-methylthiophen-3-yl)disulfanyl]-2-methylthiophene-3-carboxylate
PubChem CID16640276
Molecular FormulaC14H14O4S4
Molecular Weight374.53 g/mol
Exact Mass373.98
IUPAC Namemethyl 4-[(4-methoxycarbonyl-5-methylthiophen-3-yl)disulfanyl]-2-methylthiophene-3-carboxylate
SMILESCOC(=O)c1c(SSc2csc(C)c2C(=O)OC)csc1C
InChIInChI=1S/C14H14O4S4/c1-7-11(13(15)17-3)9(5-19-7)21-22-10-6-20-8(2)12(10)14(16)18-4/h5-6H,1-4H3
InChIKeyMXGIQIRYYJMGRA-UHFFFAOYSA-N
XLogP4.80
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.53
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4-methoxycarbonyl-5-methylthiophen-3-yl)disulfanyl]-2-methylthiophene-3-carboxylate?
The IUPAC name of methyl 4-[(4-methoxycarbonyl-5-methylthiophen-3-yl)disulfanyl]-2-methylthiophene-3-carboxylate (CID 16640276) is methyl 4-[(4-methoxycarbonyl-5-methylthiophen-3-yl)disulfanyl]-2-methylthiophene-3-carboxylate.
What is the SMILES notation for methyl 4-[(4-methoxycarbonyl-5-methylthiophen-3-yl)disulfanyl]-2-methylthiophene-3-carboxylate?
The canonical SMILES for methyl 4-[(4-methoxycarbonyl-5-methylthiophen-3-yl)disulfanyl]-2-methylthiophene-3-carboxylate is COC(=O)c1c(SSc2csc(C)c2C(=O)OC)csc1C.
What is the InChIKey of methyl 4-[(4-methoxycarbonyl-5-methylthiophen-3-yl)disulfanyl]-2-methylthiophene-3-carboxylate?
The InChIKey is MXGIQIRYYJMGRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O4S4/c1-7-11(13(15)17-3)9(5-19-7)21-22-10-6-20-8(2)12(10)14(16)18-4/h5-6H,1-4H3.
What are the key properties of methyl 4-[(4-methoxycarbonyl-5-methylthiophen-3-yl)disulfanyl]-2-methylthiophene-3-carboxylate?
methyl 4-[(4-methoxycarbonyl-5-methylthiophen-3-yl)disulfanyl]-2-methylthiophene-3-carboxylate has a molecular weight of 374.53 g/mol, XLogP of 4.80, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4-methoxycarbonyl-5-methylthiophen-3-yl)disulfanyl]-2-methylthiophene-3-carboxylate is sourced from PubChem (CID 16640276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).