methyl 5-(C,N-dimethylcarbonimidoyl)thiophene-2-carboxylate

C9H11NO2S — CID 88903339

IUPACmethyl 5-(C,N-dimethylcarbonimidoyl)thiophene-2-carboxylate
SMILESC/N=C(\C)c1ccc(C(=O)OC)s1
InChIInChI=1S/C9H11NO2S/c1-6(10-2)7-4-5-8(13-7)9(11)12-3/h4-5H,1-3H3/b10-6+
InChIKeyYLBQVMDLAJPANW-UXBLZVDNSA-N
MW197.26 g/mol
LogP1.97
Rot. Bonds2

About methyl 5-(C,N-dimethylcarbonimidoyl)thiophene-2-carboxylate

methyl 5-(C,N-dimethylcarbonimidoyl)thiophene-2-carboxylate (PubChem CID 88903339) has the molecular formula C9H11NO2S and a molecular weight of 197.26 g/mol. Its IUPAC name is methyl 5-(C,N-dimethylcarbonimidoyl)thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-(C,N-dimethylcarbonimidoyl)thiophene-2-carboxylate
PubChem CID88903339
Molecular FormulaC9H11NO2S
Molecular Weight197.26 g/mol
Exact Mass197.05
IUPAC Namemethyl 5-(C,N-dimethylcarbonimidoyl)thiophene-2-carboxylate
SMILESC/N=C(\C)c1ccc(C(=O)OC)s1
InChIInChI=1S/C9H11NO2S/c1-6(10-2)7-4-5-8(13-7)9(11)12-3/h4-5H,1-3H3/b10-6+
InChIKeyYLBQVMDLAJPANW-UXBLZVDNSA-N
XLogP1.97
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.26
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(C,N-dimethylcarbonimidoyl)thiophene-2-carboxylate?
The IUPAC name of methyl 5-(C,N-dimethylcarbonimidoyl)thiophene-2-carboxylate (CID 88903339) is methyl 5-(C,N-dimethylcarbonimidoyl)thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-(C,N-dimethylcarbonimidoyl)thiophene-2-carboxylate?
The canonical SMILES for methyl 5-(C,N-dimethylcarbonimidoyl)thiophene-2-carboxylate is C/N=C(\C)c1ccc(C(=O)OC)s1.
What is the InChIKey of methyl 5-(C,N-dimethylcarbonimidoyl)thiophene-2-carboxylate?
The InChIKey is YLBQVMDLAJPANW-UXBLZVDNSA-N. The full InChI is InChI=1S/C9H11NO2S/c1-6(10-2)7-4-5-8(13-7)9(11)12-3/h4-5H,1-3H3/b10-6+.
What are the key properties of methyl 5-(C,N-dimethylcarbonimidoyl)thiophene-2-carboxylate?
methyl 5-(C,N-dimethylcarbonimidoyl)thiophene-2-carboxylate has a molecular weight of 197.26 g/mol, XLogP of 1.97, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(C,N-dimethylcarbonimidoyl)thiophene-2-carboxylate is sourced from PubChem (CID 88903339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).