3-amino-4-ethylsulfonyl-N-methyl-5-(2-methylprop-2-enylamino)thiophene-2-carboxamide

C12H19N3O3S2 — CID 103507351

IUPAC3-amino-4-ethylsulfonyl-N-methyl-5-(2-methylprop-2-enylamino)thiophene-2-carboxamide
SMILESC=C(C)CNc1sc(C(=O)NC)c(N)c1S(=O)(=O)CC
InChIInChI=1S/C12H19N3O3S2/c1-5-20(17,18)10-8(13)9(11(16)14-4)19-12(10)15-6-7(2)3/h15H,2,5-6,13H2,1,3-4H3,(H,14,16)
InChIKeyNHFRZLUJBTULTD-UHFFFAOYSA-N
MW317.44 g/mol
LogP1.47
Rot. Bonds6

About 3-amino-4-ethylsulfonyl-N-methyl-5-(2-methylprop-2-enylamino)thiophene-2-carboxamide

3-amino-4-ethylsulfonyl-N-methyl-5-(2-methylprop-2-enylamino)thiophene-2-carboxamide (PubChem CID 103507351) has the molecular formula C12H19N3O3S2 and a molecular weight of 317.44 g/mol. Its IUPAC name is 3-amino-4-ethylsulfonyl-N-methyl-5-(2-methylprop-2-enylamino)thiophene-2-carboxamide.

Molecular Properties

Compound Name3-amino-4-ethylsulfonyl-N-methyl-5-(2-methylprop-2-enylamino)thiophene-2-carboxamide
PubChem CID103507351
Molecular FormulaC12H19N3O3S2
Molecular Weight317.44 g/mol
Exact Mass317.09
IUPAC Name3-amino-4-ethylsulfonyl-N-methyl-5-(2-methylprop-2-enylamino)thiophene-2-carboxamide
SMILESC=C(C)CNc1sc(C(=O)NC)c(N)c1S(=O)(=O)CC
InChIInChI=1S/C12H19N3O3S2/c1-5-20(17,18)10-8(13)9(11(16)14-4)19-12(10)15-6-7(2)3/h15H,2,5-6,13H2,1,3-4H3,(H,14,16)
InChIKeyNHFRZLUJBTULTD-UHFFFAOYSA-N
XLogP1.47
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.44
LogP ≤ 51.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 3-amino-4-ethylsulfonyl-N-methyl-5-(2-methylprop-2-enylamino)thiophene-2-carboxamide?
The IUPAC name of 3-amino-4-ethylsulfonyl-N-methyl-5-(2-methylprop-2-enylamino)thiophene-2-carboxamide (CID 103507351) is 3-amino-4-ethylsulfonyl-N-methyl-5-(2-methylprop-2-enylamino)thiophene-2-carboxamide.
What is the SMILES notation for 3-amino-4-ethylsulfonyl-N-methyl-5-(2-methylprop-2-enylamino)thiophene-2-carboxamide?
The canonical SMILES for 3-amino-4-ethylsulfonyl-N-methyl-5-(2-methylprop-2-enylamino)thiophene-2-carboxamide is C=C(C)CNc1sc(C(=O)NC)c(N)c1S(=O)(=O)CC.
What is the InChIKey of 3-amino-4-ethylsulfonyl-N-methyl-5-(2-methylprop-2-enylamino)thiophene-2-carboxamide?
The InChIKey is NHFRZLUJBTULTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3S2/c1-5-20(17,18)10-8(13)9(11(16)14-4)19-12(10)15-6-7(2)3/h15H,2,5-6,13H2,1,3-4H3,(H,14,16).
What are the key properties of 3-amino-4-ethylsulfonyl-N-methyl-5-(2-methylprop-2-enylamino)thiophene-2-carboxamide?
3-amino-4-ethylsulfonyl-N-methyl-5-(2-methylprop-2-enylamino)thiophene-2-carboxamide has a molecular weight of 317.44 g/mol, XLogP of 1.47, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-ethylsulfonyl-N-methyl-5-(2-methylprop-2-enylamino)thiophene-2-carboxamide is sourced from PubChem (CID 103507351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).