1-[3-amino-5-(butan-2-ylamino)-4-ethylsulfonylthiophen-2-yl]propan-1-one

C13H22N2O3S2 — CID 103423497

IUPAC1-[3-amino-5-(butan-2-ylamino)-4-ethylsulfonylthiophen-2-yl]propan-1-one
SMILESCCC(=O)c1sc(NC(C)CC)c(S(=O)(=O)CC)c1N
InChIInChI=1S/C13H22N2O3S2/c1-5-8(4)15-13-12(20(17,18)7-3)10(14)11(19-13)9(16)6-2/h8,15H,5-7,14H2,1-4H3
InChIKeyVATINYIQOXSBQK-UHFFFAOYSA-N
MW318.46 g/mol
LogP2.93
Rot. Bonds7

About 1-[3-amino-5-(butan-2-ylamino)-4-ethylsulfonylthiophen-2-yl]propan-1-one

1-[3-amino-5-(butan-2-ylamino)-4-ethylsulfonylthiophen-2-yl]propan-1-one (PubChem CID 103423497) has the molecular formula C13H22N2O3S2 and a molecular weight of 318.46 g/mol. Its IUPAC name is 1-[3-amino-5-(butan-2-ylamino)-4-ethylsulfonylthiophen-2-yl]propan-1-one.

Molecular Properties

Compound Name1-[3-amino-5-(butan-2-ylamino)-4-ethylsulfonylthiophen-2-yl]propan-1-one
PubChem CID103423497
Molecular FormulaC13H22N2O3S2
Molecular Weight318.46 g/mol
Exact Mass318.11
IUPAC Name1-[3-amino-5-(butan-2-ylamino)-4-ethylsulfonylthiophen-2-yl]propan-1-one
SMILESCCC(=O)c1sc(NC(C)CC)c(S(=O)(=O)CC)c1N
InChIInChI=1S/C13H22N2O3S2/c1-5-8(4)15-13-12(20(17,18)7-3)10(14)11(19-13)9(16)6-2/h8,15H,5-7,14H2,1-4H3
InChIKeyVATINYIQOXSBQK-UHFFFAOYSA-N
XLogP2.93
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[3-amino-4-ethylsulfonyl-5-(1-methoxypropan-2-ylamino)thiophen-2-yl]propan-1-one
CID 103425037
3-amino-5-(butan-2-ylamino)-N-ethyl-4-ethylsulfonylthiophene-2-carboxamide
CID 103423529
1-[3-amino-5-(1-cyclopropylethylamino)-4-ethylsulfonylthiophen-2-yl]propan-1-one
CID 103427565
1-[3-amino-5-(ethylamino)-4-ethylsulfonylthiophen-2-yl]propan-1-one
CID 103424444
1-[3-amino-5-(2,2-difluoroethylamino)-4-ethylsulfonylthiophen-2-yl]propan-1-one
CID 103505677
3-amino-5-(butan-2-ylamino)-N-ethyl-4-methylsulfonylthiophene-2-carboxamide
CID 103423583
1-(3-amino-4-ethylsulfonyl-5-methylsulfanylthiophen-2-yl)propan-1-one
CID 103526645
1-[3-amino-5-(ethylamino)-4-methylsulfonylthiophen-2-yl]propan-1-one
CID 103424424
3-amino-4-ethylsulfonyl-5-(2-methylpropylamino)thiophene-2-carboxamide
CID 103423807
diethyl 3-amino-5-(butan-2-ylamino)thiophene-2,4-dicarboxylate
CID 103423559
ethyl 4-amino-2-(pentan-3-ylamino)-5-propanoylthiophene-3-carboxylate
CID 103424125
ethyl 3-amino-4-methylsulfonyl-5-(propan-2-ylamino)thiophene-2-carboxylate
CID 103423283

Frequently Asked Questions

What is the IUPAC name of 1-[3-amino-5-(butan-2-ylamino)-4-ethylsulfonylthiophen-2-yl]propan-1-one?
The IUPAC name of 1-[3-amino-5-(butan-2-ylamino)-4-ethylsulfonylthiophen-2-yl]propan-1-one (CID 103423497) is 1-[3-amino-5-(butan-2-ylamino)-4-ethylsulfonylthiophen-2-yl]propan-1-one.
What is the SMILES notation for 1-[3-amino-5-(butan-2-ylamino)-4-ethylsulfonylthiophen-2-yl]propan-1-one?
The canonical SMILES for 1-[3-amino-5-(butan-2-ylamino)-4-ethylsulfonylthiophen-2-yl]propan-1-one is CCC(=O)c1sc(NC(C)CC)c(S(=O)(=O)CC)c1N.
What is the InChIKey of 1-[3-amino-5-(butan-2-ylamino)-4-ethylsulfonylthiophen-2-yl]propan-1-one?
The InChIKey is VATINYIQOXSBQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O3S2/c1-5-8(4)15-13-12(20(17,18)7-3)10(14)11(19-13)9(16)6-2/h8,15H,5-7,14H2,1-4H3.
What are the key properties of 1-[3-amino-5-(butan-2-ylamino)-4-ethylsulfonylthiophen-2-yl]propan-1-one?
1-[3-amino-5-(butan-2-ylamino)-4-ethylsulfonylthiophen-2-yl]propan-1-one has a molecular weight of 318.46 g/mol, XLogP of 2.93, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-amino-5-(butan-2-ylamino)-4-ethylsulfonylthiophen-2-yl]propan-1-one is sourced from PubChem (CID 103423497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).