methyl 2-amino-5-(heptylsulfanylmethyl)thiophene-3-carboxylate

C14H23NO2S2 — CID 72705371

IUPACmethyl 2-amino-5-(heptylsulfanylmethyl)thiophene-3-carboxylate
SMILESCCCCCCCSCc1cc(C(=O)OC)c(N)s1
InChIInChI=1S/C14H23NO2S2/c1-3-4-5-6-7-8-18-10-11-9-12(13(15)19-11)14(16)17-2/h9H,3-8,10,15H2,1-2H3
InChIKeyFNRWEBLWJPWPQG-UHFFFAOYSA-N
MW301.48 g/mol
LogP4.32
Rot. Bonds9

About methyl 2-amino-5-(heptylsulfanylmethyl)thiophene-3-carboxylate

methyl 2-amino-5-(heptylsulfanylmethyl)thiophene-3-carboxylate (PubChem CID 72705371) has the molecular formula C14H23NO2S2 and a molecular weight of 301.48 g/mol. Its IUPAC name is methyl 2-amino-5-(heptylsulfanylmethyl)thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-amino-5-(heptylsulfanylmethyl)thiophene-3-carboxylate
PubChem CID72705371
Molecular FormulaC14H23NO2S2
Molecular Weight301.48 g/mol
Exact Mass301.12
IUPAC Namemethyl 2-amino-5-(heptylsulfanylmethyl)thiophene-3-carboxylate
SMILESCCCCCCCSCc1cc(C(=O)OC)c(N)s1
InChIInChI=1S/C14H23NO2S2/c1-3-4-5-6-7-8-18-10-11-9-12(13(15)19-11)14(16)17-2/h9H,3-8,10,15H2,1-2H3
InChIKeyFNRWEBLWJPWPQG-UHFFFAOYSA-N
XLogP4.32
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.48
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-5-(heptylsulfanylmethyl)thiophene-3-carboxylate?
The IUPAC name of methyl 2-amino-5-(heptylsulfanylmethyl)thiophene-3-carboxylate (CID 72705371) is methyl 2-amino-5-(heptylsulfanylmethyl)thiophene-3-carboxylate.
What is the SMILES notation for methyl 2-amino-5-(heptylsulfanylmethyl)thiophene-3-carboxylate?
The canonical SMILES for methyl 2-amino-5-(heptylsulfanylmethyl)thiophene-3-carboxylate is CCCCCCCSCc1cc(C(=O)OC)c(N)s1.
What is the InChIKey of methyl 2-amino-5-(heptylsulfanylmethyl)thiophene-3-carboxylate?
The InChIKey is FNRWEBLWJPWPQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO2S2/c1-3-4-5-6-7-8-18-10-11-9-12(13(15)19-11)14(16)17-2/h9H,3-8,10,15H2,1-2H3.
What are the key properties of methyl 2-amino-5-(heptylsulfanylmethyl)thiophene-3-carboxylate?
methyl 2-amino-5-(heptylsulfanylmethyl)thiophene-3-carboxylate has a molecular weight of 301.48 g/mol, XLogP of 4.32, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-5-(heptylsulfanylmethyl)thiophene-3-carboxylate is sourced from PubChem (CID 72705371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).