methyl 3-[5-(aminomethyl)thiophen-2-yl]sulfonylbenzoate

C13H13NO4S2 — CID 130345208

IUPACmethyl 3-[5-(aminomethyl)thiophen-2-yl]sulfonylbenzoate
SMILESCOC(=O)c1cccc(S(=O)(=O)c2ccc(CN)s2)c1
InChIInChI=1S/C13H13NO4S2/c1-18-13(15)9-3-2-4-11(7-9)20(16,17)12-6-5-10(8-14)19-12/h2-7H,8,14H2,1H3
InChIKeyMDOFTMQSKDNTLV-UHFFFAOYSA-N
MW311.38 g/mol
LogP1.83
Rot. Bonds4

About methyl 3-[5-(aminomethyl)thiophen-2-yl]sulfonylbenzoate

methyl 3-[5-(aminomethyl)thiophen-2-yl]sulfonylbenzoate (PubChem CID 130345208) has the molecular formula C13H13NO4S2 and a molecular weight of 311.38 g/mol. Its IUPAC name is methyl 3-[5-(aminomethyl)thiophen-2-yl]sulfonylbenzoate.

Molecular Properties

Compound Namemethyl 3-[5-(aminomethyl)thiophen-2-yl]sulfonylbenzoate
PubChem CID130345208
Molecular FormulaC13H13NO4S2
Molecular Weight311.38 g/mol
Exact Mass311.03
IUPAC Namemethyl 3-[5-(aminomethyl)thiophen-2-yl]sulfonylbenzoate
SMILESCOC(=O)c1cccc(S(=O)(=O)c2ccc(CN)s2)c1
InChIInChI=1S/C13H13NO4S2/c1-18-13(15)9-3-2-4-11(7-9)20(16,17)12-6-5-10(8-14)19-12/h2-7H,8,14H2,1H3
InChIKeyMDOFTMQSKDNTLV-UHFFFAOYSA-N
XLogP1.83
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[5-(aminomethyl)thiophen-2-yl]sulfonylbenzoate?
The IUPAC name of methyl 3-[5-(aminomethyl)thiophen-2-yl]sulfonylbenzoate (CID 130345208) is methyl 3-[5-(aminomethyl)thiophen-2-yl]sulfonylbenzoate.
What is the SMILES notation for methyl 3-[5-(aminomethyl)thiophen-2-yl]sulfonylbenzoate?
The canonical SMILES for methyl 3-[5-(aminomethyl)thiophen-2-yl]sulfonylbenzoate is COC(=O)c1cccc(S(=O)(=O)c2ccc(CN)s2)c1.
What is the InChIKey of methyl 3-[5-(aminomethyl)thiophen-2-yl]sulfonylbenzoate?
The InChIKey is MDOFTMQSKDNTLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO4S2/c1-18-13(15)9-3-2-4-11(7-9)20(16,17)12-6-5-10(8-14)19-12/h2-7H,8,14H2,1H3.
What are the key properties of methyl 3-[5-(aminomethyl)thiophen-2-yl]sulfonylbenzoate?
methyl 3-[5-(aminomethyl)thiophen-2-yl]sulfonylbenzoate has a molecular weight of 311.38 g/mol, XLogP of 1.83, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[5-(aminomethyl)thiophen-2-yl]sulfonylbenzoate is sourced from PubChem (CID 130345208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).