1-[3-amino-5-(butylamino)-4-methylsulfonylthiophen-2-yl]propan-1-one

C12H20N2O3S2 — CID 103425192

IUPAC1-[3-amino-5-(butylamino)-4-methylsulfonylthiophen-2-yl]propan-1-one
SMILESCCCCNc1sc(C(=O)CC)c(N)c1S(C)(=O)=O
InChIInChI=1S/C12H20N2O3S2/c1-4-6-7-14-12-11(19(3,16)17)9(13)10(18-12)8(15)5-2/h14H,4-7,13H2,1-3H3
InChIKeyJVSFFEQLSBXNPR-UHFFFAOYSA-N
MW304.44 g/mol
LogP2.54
Rot. Bonds7

About 1-[3-amino-5-(butylamino)-4-methylsulfonylthiophen-2-yl]propan-1-one

1-[3-amino-5-(butylamino)-4-methylsulfonylthiophen-2-yl]propan-1-one (PubChem CID 103425192) has the molecular formula C12H20N2O3S2 and a molecular weight of 304.44 g/mol. Its IUPAC name is 1-[3-amino-5-(butylamino)-4-methylsulfonylthiophen-2-yl]propan-1-one.

Molecular Properties

Compound Name1-[3-amino-5-(butylamino)-4-methylsulfonylthiophen-2-yl]propan-1-one
PubChem CID103425192
Molecular FormulaC12H20N2O3S2
Molecular Weight304.44 g/mol
Exact Mass304.09
IUPAC Name1-[3-amino-5-(butylamino)-4-methylsulfonylthiophen-2-yl]propan-1-one
SMILESCCCCNc1sc(C(=O)CC)c(N)c1S(C)(=O)=O
InChIInChI=1S/C12H20N2O3S2/c1-4-6-7-14-12-11(19(3,16)17)9(13)10(18-12)8(15)5-2/h14H,4-7,13H2,1-3H3
InChIKeyJVSFFEQLSBXNPR-UHFFFAOYSA-N
XLogP2.54
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.44
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-amino-5-(butylamino)-4-methylsulfonylthiophen-2-yl]propan-1-one?
The IUPAC name of 1-[3-amino-5-(butylamino)-4-methylsulfonylthiophen-2-yl]propan-1-one (CID 103425192) is 1-[3-amino-5-(butylamino)-4-methylsulfonylthiophen-2-yl]propan-1-one.
What is the SMILES notation for 1-[3-amino-5-(butylamino)-4-methylsulfonylthiophen-2-yl]propan-1-one?
The canonical SMILES for 1-[3-amino-5-(butylamino)-4-methylsulfonylthiophen-2-yl]propan-1-one is CCCCNc1sc(C(=O)CC)c(N)c1S(C)(=O)=O.
What is the InChIKey of 1-[3-amino-5-(butylamino)-4-methylsulfonylthiophen-2-yl]propan-1-one?
The InChIKey is JVSFFEQLSBXNPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O3S2/c1-4-6-7-14-12-11(19(3,16)17)9(13)10(18-12)8(15)5-2/h14H,4-7,13H2,1-3H3.
What are the key properties of 1-[3-amino-5-(butylamino)-4-methylsulfonylthiophen-2-yl]propan-1-one?
1-[3-amino-5-(butylamino)-4-methylsulfonylthiophen-2-yl]propan-1-one has a molecular weight of 304.44 g/mol, XLogP of 2.54, 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-(butylamino)-4-methylsulfonylthiophen-2-yl]propan-1-one is sourced from PubChem (CID 103425192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).