1-[3-amino-5-[cyclopropylmethyl(methyl)amino]-4-methylsulfonylthiophen-2-yl]ethanone

C12H18N2O3S2 — CID 103509618

IUPAC1-[3-amino-5-[cyclopropylmethyl(methyl)amino]-4-methylsulfonylthiophen-2-yl]ethanone
SMILESCC(=O)c1sc(N(C)CC2CC2)c(S(C)(=O)=O)c1N
InChIInChI=1S/C12H18N2O3S2/c1-7(15)10-9(13)11(19(3,16)17)12(18-10)14(2)6-8-4-5-8/h8H,4-6,13H2,1-3H3
InChIKeyFCJLOOOOEYBLKA-UHFFFAOYSA-N
MW302.42 g/mol
LogP1.78
Rot. Bonds5

About 1-[3-amino-5-[cyclopropylmethyl(methyl)amino]-4-methylsulfonylthiophen-2-yl]ethanone

1-[3-amino-5-[cyclopropylmethyl(methyl)amino]-4-methylsulfonylthiophen-2-yl]ethanone (PubChem CID 103509618) has the molecular formula C12H18N2O3S2 and a molecular weight of 302.42 g/mol. Its IUPAC name is 1-[3-amino-5-[cyclopropylmethyl(methyl)amino]-4-methylsulfonylthiophen-2-yl]ethanone.

Molecular Properties

Compound Name1-[3-amino-5-[cyclopropylmethyl(methyl)amino]-4-methylsulfonylthiophen-2-yl]ethanone
PubChem CID103509618
Molecular FormulaC12H18N2O3S2
Molecular Weight302.42 g/mol
Exact Mass302.08
IUPAC Name1-[3-amino-5-[cyclopropylmethyl(methyl)amino]-4-methylsulfonylthiophen-2-yl]ethanone
SMILESCC(=O)c1sc(N(C)CC2CC2)c(S(C)(=O)=O)c1N
InChIInChI=1S/C12H18N2O3S2/c1-7(15)10-9(13)11(19(3,16)17)12(18-10)14(2)6-8-4-5-8/h8H,4-6,13H2,1-3H3
InChIKeyFCJLOOOOEYBLKA-UHFFFAOYSA-N
XLogP1.78
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-amino-5-[cyclopropylmethyl(methyl)amino]-4-methylsulfonylthiophen-2-yl]ethanone?
The IUPAC name of 1-[3-amino-5-[cyclopropylmethyl(methyl)amino]-4-methylsulfonylthiophen-2-yl]ethanone (CID 103509618) is 1-[3-amino-5-[cyclopropylmethyl(methyl)amino]-4-methylsulfonylthiophen-2-yl]ethanone.
What is the SMILES notation for 1-[3-amino-5-[cyclopropylmethyl(methyl)amino]-4-methylsulfonylthiophen-2-yl]ethanone?
The canonical SMILES for 1-[3-amino-5-[cyclopropylmethyl(methyl)amino]-4-methylsulfonylthiophen-2-yl]ethanone is CC(=O)c1sc(N(C)CC2CC2)c(S(C)(=O)=O)c1N.
What is the InChIKey of 1-[3-amino-5-[cyclopropylmethyl(methyl)amino]-4-methylsulfonylthiophen-2-yl]ethanone?
The InChIKey is FCJLOOOOEYBLKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3S2/c1-7(15)10-9(13)11(19(3,16)17)12(18-10)14(2)6-8-4-5-8/h8H,4-6,13H2,1-3H3.
What are the key properties of 1-[3-amino-5-[cyclopropylmethyl(methyl)amino]-4-methylsulfonylthiophen-2-yl]ethanone?
1-[3-amino-5-[cyclopropylmethyl(methyl)amino]-4-methylsulfonylthiophen-2-yl]ethanone has a molecular weight of 302.42 g/mol, XLogP of 1.78, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-amino-5-[cyclopropylmethyl(methyl)amino]-4-methylsulfonylthiophen-2-yl]ethanone is sourced from PubChem (CID 103509618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).