3-amino-N-ethyl-5-(3-methylbutan-2-ylamino)-4-methylsulfonylthiophene-2-carboxamide

C13H23N3O3S2 — CID 103426936

IUPAC3-amino-N-ethyl-5-(3-methylbutan-2-ylamino)-4-methylsulfonylthiophene-2-carboxamide
SMILESCCNC(=O)c1sc(NC(C)C(C)C)c(S(C)(=O)=O)c1N
InChIInChI=1S/C13H23N3O3S2/c1-6-15-12(17)10-9(14)11(21(5,18)19)13(20-10)16-8(4)7(2)3/h7-8,16H,6,14H2,1-5H3,(H,15,17)
InChIKeyAEJLHYPGKAOZCX-UHFFFAOYSA-N
MW333.48 g/mol
LogP1.94
Rot. Bonds6

About 3-amino-N-ethyl-5-(3-methylbutan-2-ylamino)-4-methylsulfonylthiophene-2-carboxamide

3-amino-N-ethyl-5-(3-methylbutan-2-ylamino)-4-methylsulfonylthiophene-2-carboxamide (PubChem CID 103426936) has the molecular formula C13H23N3O3S2 and a molecular weight of 333.48 g/mol. Its IUPAC name is 3-amino-N-ethyl-5-(3-methylbutan-2-ylamino)-4-methylsulfonylthiophene-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-ethyl-5-(3-methylbutan-2-ylamino)-4-methylsulfonylthiophene-2-carboxamide
PubChem CID103426936
Molecular FormulaC13H23N3O3S2
Molecular Weight333.48 g/mol
Exact Mass333.12
IUPAC Name3-amino-N-ethyl-5-(3-methylbutan-2-ylamino)-4-methylsulfonylthiophene-2-carboxamide
SMILESCCNC(=O)c1sc(NC(C)C(C)C)c(S(C)(=O)=O)c1N
InChIInChI=1S/C13H23N3O3S2/c1-6-15-12(17)10-9(14)11(21(5,18)19)13(20-10)16-8(4)7(2)3/h7-8,16H,6,14H2,1-5H3,(H,15,17)
InChIKeyAEJLHYPGKAOZCX-UHFFFAOYSA-N
XLogP1.94
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.48
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-ethyl-5-(3-methylbutan-2-ylamino)-4-methylsulfonylthiophene-2-carboxamide?
The IUPAC name of 3-amino-N-ethyl-5-(3-methylbutan-2-ylamino)-4-methylsulfonylthiophene-2-carboxamide (CID 103426936) is 3-amino-N-ethyl-5-(3-methylbutan-2-ylamino)-4-methylsulfonylthiophene-2-carboxamide.
What is the SMILES notation for 3-amino-N-ethyl-5-(3-methylbutan-2-ylamino)-4-methylsulfonylthiophene-2-carboxamide?
The canonical SMILES for 3-amino-N-ethyl-5-(3-methylbutan-2-ylamino)-4-methylsulfonylthiophene-2-carboxamide is CCNC(=O)c1sc(NC(C)C(C)C)c(S(C)(=O)=O)c1N.
What is the InChIKey of 3-amino-N-ethyl-5-(3-methylbutan-2-ylamino)-4-methylsulfonylthiophene-2-carboxamide?
The InChIKey is AEJLHYPGKAOZCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O3S2/c1-6-15-12(17)10-9(14)11(21(5,18)19)13(20-10)16-8(4)7(2)3/h7-8,16H,6,14H2,1-5H3,(H,15,17).
What are the key properties of 3-amino-N-ethyl-5-(3-methylbutan-2-ylamino)-4-methylsulfonylthiophene-2-carboxamide?
3-amino-N-ethyl-5-(3-methylbutan-2-ylamino)-4-methylsulfonylthiophene-2-carboxamide has a molecular weight of 333.48 g/mol, XLogP of 1.94, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-ethyl-5-(3-methylbutan-2-ylamino)-4-methylsulfonylthiophene-2-carboxamide is sourced from PubChem (CID 103426936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).