methyl 3-amino-4-ethylsulfonyl-5-(prop-2-enylamino)thiophene-2-carboxylate

C11H16N2O4S2 — CID 103510120

IUPACmethyl 3-amino-4-ethylsulfonyl-5-(prop-2-enylamino)thiophene-2-carboxylate
SMILESC=CCNc1sc(C(=O)OC)c(N)c1S(=O)(=O)CC
InChIInChI=1S/C11H16N2O4S2/c1-4-6-13-10-9(19(15,16)5-2)7(12)8(18-10)11(14)17-3/h4,13H,1,5-6,12H2,2-3H3
InChIKeyVPHPFBGBJPACRM-UHFFFAOYSA-N
MW304.39 g/mol
LogP1.51
Rot. Bonds6

About methyl 3-amino-4-ethylsulfonyl-5-(prop-2-enylamino)thiophene-2-carboxylate

methyl 3-amino-4-ethylsulfonyl-5-(prop-2-enylamino)thiophene-2-carboxylate (PubChem CID 103510120) has the molecular formula C11H16N2O4S2 and a molecular weight of 304.39 g/mol. Its IUPAC name is methyl 3-amino-4-ethylsulfonyl-5-(prop-2-enylamino)thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-4-ethylsulfonyl-5-(prop-2-enylamino)thiophene-2-carboxylate
PubChem CID103510120
Molecular FormulaC11H16N2O4S2
Molecular Weight304.39 g/mol
Exact Mass304.06
IUPAC Namemethyl 3-amino-4-ethylsulfonyl-5-(prop-2-enylamino)thiophene-2-carboxylate
SMILESC=CCNc1sc(C(=O)OC)c(N)c1S(=O)(=O)CC
InChIInChI=1S/C11H16N2O4S2/c1-4-6-13-10-9(19(15,16)5-2)7(12)8(18-10)11(14)17-3/h4,13H,1,5-6,12H2,2-3H3
InChIKeyVPHPFBGBJPACRM-UHFFFAOYSA-N
XLogP1.51
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-ethylsulfonyl-5-(prop-2-enylamino)thiophene-2-carboxylate?
The IUPAC name of methyl 3-amino-4-ethylsulfonyl-5-(prop-2-enylamino)thiophene-2-carboxylate (CID 103510120) is methyl 3-amino-4-ethylsulfonyl-5-(prop-2-enylamino)thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-amino-4-ethylsulfonyl-5-(prop-2-enylamino)thiophene-2-carboxylate?
The canonical SMILES for methyl 3-amino-4-ethylsulfonyl-5-(prop-2-enylamino)thiophene-2-carboxylate is C=CCNc1sc(C(=O)OC)c(N)c1S(=O)(=O)CC.
What is the InChIKey of methyl 3-amino-4-ethylsulfonyl-5-(prop-2-enylamino)thiophene-2-carboxylate?
The InChIKey is VPHPFBGBJPACRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O4S2/c1-4-6-13-10-9(19(15,16)5-2)7(12)8(18-10)11(14)17-3/h4,13H,1,5-6,12H2,2-3H3.
What are the key properties of methyl 3-amino-4-ethylsulfonyl-5-(prop-2-enylamino)thiophene-2-carboxylate?
methyl 3-amino-4-ethylsulfonyl-5-(prop-2-enylamino)thiophene-2-carboxylate has a molecular weight of 304.39 g/mol, XLogP of 1.51, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4-ethylsulfonyl-5-(prop-2-enylamino)thiophene-2-carboxylate is sourced from PubChem (CID 103510120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).