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

C14H22N2O3S2 — CID 103427565

IUPAC1-[3-amino-5-(1-cyclopropylethylamino)-4-ethylsulfonylthiophen-2-yl]propan-1-one
SMILESCCC(=O)c1sc(NC(C)C2CC2)c(S(=O)(=O)CC)c1N
InChIInChI=1S/C14H22N2O3S2/c1-4-10(17)12-11(15)13(21(18,19)5-2)14(20-12)16-8(3)9-6-7-9/h8-9,16H,4-7,15H2,1-3H3
InChIKeyPBTHYYOOUGUKMX-UHFFFAOYSA-N
MW330.48 g/mol
LogP2.93
Rot. Bonds7

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

1-[3-amino-5-(1-cyclopropylethylamino)-4-ethylsulfonylthiophen-2-yl]propan-1-one (PubChem CID 103427565) has the molecular formula C14H22N2O3S2 and a molecular weight of 330.48 g/mol. Its IUPAC name is 1-[3-amino-5-(1-cyclopropylethylamino)-4-ethylsulfonylthiophen-2-yl]propan-1-one.

Molecular Properties

Compound Name1-[3-amino-5-(1-cyclopropylethylamino)-4-ethylsulfonylthiophen-2-yl]propan-1-one
PubChem CID103427565
Molecular FormulaC14H22N2O3S2
Molecular Weight330.48 g/mol
Exact Mass330.11
IUPAC Name1-[3-amino-5-(1-cyclopropylethylamino)-4-ethylsulfonylthiophen-2-yl]propan-1-one
SMILESCCC(=O)c1sc(NC(C)C2CC2)c(S(=O)(=O)CC)c1N
InChIInChI=1S/C14H22N2O3S2/c1-4-10(17)12-11(15)13(21(18,19)5-2)14(20-12)16-8(3)9-6-7-9/h8-9,16H,4-7,15H2,1-3H3
InChIKeyPBTHYYOOUGUKMX-UHFFFAOYSA-N
XLogP2.93
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.48
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[3-amino-5-(butan-2-ylamino)-4-ethylsulfonylthiophen-2-yl]propan-1-one
CID 103423497
1-[3-amino-4-ethylsulfonyl-5-(1-methoxypropan-2-ylamino)thiophen-2-yl]propan-1-one
CID 103425037
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-4-ethylsulfonyl-5-(propylamino)thiophen-2-yl]-cyclopropylmethanone
CID 103423081
ethyl 3-amino-4-cyclopropyl-5-(1-cyclopropylethylamino)thiophene-2-carboxylate
CID 103427575
3-amino-5-(butan-2-ylamino)-N-ethyl-4-ethylsulfonylthiophene-2-carboxamide
CID 103423529
1-[3-amino-5-(dicyclopropylmethylamino)-4-methylsulfanylthiophen-2-yl]propan-1-one
CID 103508519
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
1-[3-amino-4-methylsulfonyl-5-(piperidin-4-ylamino)thiophen-2-yl]propan-1-one
CID 103525531

Frequently Asked Questions

What is the IUPAC name of 1-[3-amino-5-(1-cyclopropylethylamino)-4-ethylsulfonylthiophen-2-yl]propan-1-one?
The IUPAC name of 1-[3-amino-5-(1-cyclopropylethylamino)-4-ethylsulfonylthiophen-2-yl]propan-1-one (CID 103427565) is 1-[3-amino-5-(1-cyclopropylethylamino)-4-ethylsulfonylthiophen-2-yl]propan-1-one.
What is the SMILES notation for 1-[3-amino-5-(1-cyclopropylethylamino)-4-ethylsulfonylthiophen-2-yl]propan-1-one?
The canonical SMILES for 1-[3-amino-5-(1-cyclopropylethylamino)-4-ethylsulfonylthiophen-2-yl]propan-1-one is CCC(=O)c1sc(NC(C)C2CC2)c(S(=O)(=O)CC)c1N.
What is the InChIKey of 1-[3-amino-5-(1-cyclopropylethylamino)-4-ethylsulfonylthiophen-2-yl]propan-1-one?
The InChIKey is PBTHYYOOUGUKMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O3S2/c1-4-10(17)12-11(15)13(21(18,19)5-2)14(20-12)16-8(3)9-6-7-9/h8-9,16H,4-7,15H2,1-3H3.
What are the key properties of 1-[3-amino-5-(1-cyclopropylethylamino)-4-ethylsulfonylthiophen-2-yl]propan-1-one?
1-[3-amino-5-(1-cyclopropylethylamino)-4-ethylsulfonylthiophen-2-yl]propan-1-one has a molecular weight of 330.48 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-(1-cyclopropylethylamino)-4-ethylsulfonylthiophen-2-yl]propan-1-one is sourced from PubChem (CID 103427565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).