1-[3-amino-4-ethylsulfonyl-5-(1-methoxypropan-2-ylamino)thiophen-2-yl]propan-1-one

C13H22N2O4S2 — CID 103425037

IUPAC1-[3-amino-4-ethylsulfonyl-5-(1-methoxypropan-2-ylamino)thiophen-2-yl]propan-1-one
SMILESCCC(=O)c1sc(NC(C)COC)c(S(=O)(=O)CC)c1N
InChIInChI=1S/C13H22N2O4S2/c1-5-9(16)11-10(14)12(21(17,18)6-2)13(20-11)15-8(3)7-19-4/h8,15H,5-7,14H2,1-4H3
InChIKeyOVPVFDDVOFCYEQ-UHFFFAOYSA-N
MW334.46 g/mol
LogP2.16
Rot. Bonds8

About 1-[3-amino-4-ethylsulfonyl-5-(1-methoxypropan-2-ylamino)thiophen-2-yl]propan-1-one

1-[3-amino-4-ethylsulfonyl-5-(1-methoxypropan-2-ylamino)thiophen-2-yl]propan-1-one (PubChem CID 103425037) has the molecular formula C13H22N2O4S2 and a molecular weight of 334.46 g/mol. Its IUPAC name is 1-[3-amino-4-ethylsulfonyl-5-(1-methoxypropan-2-ylamino)thiophen-2-yl]propan-1-one.

Molecular Properties

Compound Name1-[3-amino-4-ethylsulfonyl-5-(1-methoxypropan-2-ylamino)thiophen-2-yl]propan-1-one
PubChem CID103425037
Molecular FormulaC13H22N2O4S2
Molecular Weight334.46 g/mol
Exact Mass334.10
IUPAC Name1-[3-amino-4-ethylsulfonyl-5-(1-methoxypropan-2-ylamino)thiophen-2-yl]propan-1-one
SMILESCCC(=O)c1sc(NC(C)COC)c(S(=O)(=O)CC)c1N
InChIInChI=1S/C13H22N2O4S2/c1-5-9(16)11-10(14)12(21(17,18)6-2)13(20-11)15-8(3)7-19-4/h8,15H,5-7,14H2,1-4H3
InChIKeyOVPVFDDVOFCYEQ-UHFFFAOYSA-N
XLogP2.16
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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-5-(1-cyclopropylethylamino)-4-ethylsulfonylthiophen-2-yl]propan-1-one
CID 103427565
methyl 3-amino-5-(1-methoxypropan-2-ylamino)-4-methylsulfonylthiophene-2-carboxylate
CID 103425062
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-ethylsulfonylthiophene-2-carboxamide
CID 103423529
ethyl 3-amino-4-methoxy-5-(1-methoxypropan-2-ylamino)thiophene-2-carboxylate
CID 103425032
methyl 3-amino-4-carbamoyl-5-(1-methoxypropan-2-ylamino)thiophene-2-carboxylate
CID 103425075
methyl 3-amino-5-(1-methoxypropan-2-ylamino)-4-propan-2-yloxythiophene-2-carboxylate
CID 103425026
1-[3-amino-5-(1-methoxypropan-2-ylamino)-4-propan-2-yloxythiophen-2-yl]ethanone
CID 103425025
[3-amino-4-methoxy-5-(1-methoxypropan-2-ylamino)thiophen-2-yl]-cyclopropylmethanone
CID 103425110
3-amino-5-(1-methoxybutan-2-ylamino)-N-methyl-4-methylsulfonylthiophene-2-carboxamide
CID 103508194

Frequently Asked Questions

What is the IUPAC name of 1-[3-amino-4-ethylsulfonyl-5-(1-methoxypropan-2-ylamino)thiophen-2-yl]propan-1-one?
The IUPAC name of 1-[3-amino-4-ethylsulfonyl-5-(1-methoxypropan-2-ylamino)thiophen-2-yl]propan-1-one (CID 103425037) is 1-[3-amino-4-ethylsulfonyl-5-(1-methoxypropan-2-ylamino)thiophen-2-yl]propan-1-one.
What is the SMILES notation for 1-[3-amino-4-ethylsulfonyl-5-(1-methoxypropan-2-ylamino)thiophen-2-yl]propan-1-one?
The canonical SMILES for 1-[3-amino-4-ethylsulfonyl-5-(1-methoxypropan-2-ylamino)thiophen-2-yl]propan-1-one is CCC(=O)c1sc(NC(C)COC)c(S(=O)(=O)CC)c1N.
What is the InChIKey of 1-[3-amino-4-ethylsulfonyl-5-(1-methoxypropan-2-ylamino)thiophen-2-yl]propan-1-one?
The InChIKey is OVPVFDDVOFCYEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O4S2/c1-5-9(16)11-10(14)12(21(17,18)6-2)13(20-11)15-8(3)7-19-4/h8,15H,5-7,14H2,1-4H3.
What are the key properties of 1-[3-amino-4-ethylsulfonyl-5-(1-methoxypropan-2-ylamino)thiophen-2-yl]propan-1-one?
1-[3-amino-4-ethylsulfonyl-5-(1-methoxypropan-2-ylamino)thiophen-2-yl]propan-1-one has a molecular weight of 334.46 g/mol, XLogP of 2.16, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-amino-4-ethylsulfonyl-5-(1-methoxypropan-2-ylamino)thiophen-2-yl]propan-1-one is sourced from PubChem (CID 103425037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).