ethyl 5-acetyl-2-[[2-[3-(azepan-1-ylsulfonyl)phenyl]-2-oxoethyl]amino]-4-methylthiophene-3-carboxylate

C24H30N2O6S2 — CID 110829079

IUPACethyl 5-acetyl-2-[[2-[3-(azepan-1-ylsulfonyl)phenyl]-2-oxoethyl]amino]-4-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NCC(=O)c2cccc(S(=O)(=O)N3CCCCCC3)c2)sc(C(C)=O)c1C
InChIInChI=1S/C24H30N2O6S2/c1-4-32-24(29)21-16(2)22(17(3)27)33-23(21)25-15-20(28)18-10-9-11-19(14-18)34(30,31)26-12-7-5-6-8-13-26/h9-11,14,25H,4-8,12-13,15H2,1-3H3
InChIKeyUTNNAIGHKSLFGB-UHFFFAOYSA-N
MW506.65 g/mol
LogP4.30
Rot. Bonds9

About ethyl 5-acetyl-2-[[2-[3-(azepan-1-ylsulfonyl)phenyl]-2-oxoethyl]amino]-4-methylthiophene-3-carboxylate

ethyl 5-acetyl-2-[[2-[3-(azepan-1-ylsulfonyl)phenyl]-2-oxoethyl]amino]-4-methylthiophene-3-carboxylate (PubChem CID 110829079) has the molecular formula C24H30N2O6S2 and a molecular weight of 506.65 g/mol. Its IUPAC name is ethyl 5-acetyl-2-[[2-[3-(azepan-1-ylsulfonyl)phenyl]-2-oxoethyl]amino]-4-methylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-acetyl-2-[[2-[3-(azepan-1-ylsulfonyl)phenyl]-2-oxoethyl]amino]-4-methylthiophene-3-carboxylate
PubChem CID110829079
Molecular FormulaC24H30N2O6S2
Molecular Weight506.65 g/mol
Exact Mass506.15
IUPAC Nameethyl 5-acetyl-2-[[2-[3-(azepan-1-ylsulfonyl)phenyl]-2-oxoethyl]amino]-4-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NCC(=O)c2cccc(S(=O)(=O)N3CCCCCC3)c2)sc(C(C)=O)c1C
InChIInChI=1S/C24H30N2O6S2/c1-4-32-24(29)21-16(2)22(17(3)27)33-23(21)25-15-20(28)18-10-9-11-19(14-18)34(30,31)26-12-7-5-6-8-13-26/h9-11,14,25H,4-8,12-13,15H2,1-3H3
InChIKeyUTNNAIGHKSLFGB-UHFFFAOYSA-N
XLogP4.30
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.65
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 5-acetyl-4-methyl-2-[[2-oxo-2-(3-pyrrolidin-1-ylsulfonylphenyl)ethyl]amino]thiophene-3-carboxylate
CID 110828941
ethyl 5-acetyl-4-methyl-2-[[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]amino]thiophene-3-carboxylate
CID 110827982
ethyl 1-[3-[2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]acetyl]phenyl]sulfonylpiperidine-4-carboxylate
CID 110830330
ethyl 4-(4-methylphenyl)-2-[[2-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]-2-oxoethyl]amino]thiophene-3-carboxylate
CID 110829358
ethyl 5-acetyl-2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]amino]-4-methylthiophene-3-carboxylate
CID 110827711
2-methylpropyl 4-methyl-2-[[2-oxo-2-(3-pyrrolidin-1-ylsulfonylphenyl)ethyl]amino]-1,3-thiazole-5-carboxylate
CID 110828954
diethyl 3-methyl-5-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]thiophene-2,4-dicarboxylate
CID 2883986
1-[3-(azepan-1-ylsulfonyl)phenyl]-2-(2-bromoanilino)ethanone
CID 110824552
1-[3-(azepan-1-ylsulfonyl)phenyl]-2-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]ethanone
CID 110829098
1-[3-(azepan-1-ylsulfonyl)phenyl]-2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]ethanone
CID 110829140
ethyl 2-[[2-[3-(azepan-1-ylsulfonyl)benzoyl]oxyacetyl]amino]-4-phenylthiophene-3-carboxylate
CID 23825496
N-(3-methoxypropyl)-2-[[2-oxo-2-(3-pyrrolidin-1-ylsulfonylphenyl)ethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 110828950

Frequently Asked Questions

What is the IUPAC name of ethyl 5-acetyl-2-[[2-[3-(azepan-1-ylsulfonyl)phenyl]-2-oxoethyl]amino]-4-methylthiophene-3-carboxylate?
The IUPAC name of ethyl 5-acetyl-2-[[2-[3-(azepan-1-ylsulfonyl)phenyl]-2-oxoethyl]amino]-4-methylthiophene-3-carboxylate (CID 110829079) is ethyl 5-acetyl-2-[[2-[3-(azepan-1-ylsulfonyl)phenyl]-2-oxoethyl]amino]-4-methylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 5-acetyl-2-[[2-[3-(azepan-1-ylsulfonyl)phenyl]-2-oxoethyl]amino]-4-methylthiophene-3-carboxylate?
The canonical SMILES for ethyl 5-acetyl-2-[[2-[3-(azepan-1-ylsulfonyl)phenyl]-2-oxoethyl]amino]-4-methylthiophene-3-carboxylate is CCOC(=O)c1c(NCC(=O)c2cccc(S(=O)(=O)N3CCCCCC3)c2)sc(C(C)=O)c1C.
What is the InChIKey of ethyl 5-acetyl-2-[[2-[3-(azepan-1-ylsulfonyl)phenyl]-2-oxoethyl]amino]-4-methylthiophene-3-carboxylate?
The InChIKey is UTNNAIGHKSLFGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O6S2/c1-4-32-24(29)21-16(2)22(17(3)27)33-23(21)25-15-20(28)18-10-9-11-19(14-18)34(30,31)26-12-7-5-6-8-13-26/h9-11,14,25H,4-8,12-13,15H2,1-3H3.
What are the key properties of ethyl 5-acetyl-2-[[2-[3-(azepan-1-ylsulfonyl)phenyl]-2-oxoethyl]amino]-4-methylthiophene-3-carboxylate?
ethyl 5-acetyl-2-[[2-[3-(azepan-1-ylsulfonyl)phenyl]-2-oxoethyl]amino]-4-methylthiophene-3-carboxylate has a molecular weight of 506.65 g/mol, XLogP of 4.30, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-acetyl-2-[[2-[3-(azepan-1-ylsulfonyl)phenyl]-2-oxoethyl]amino]-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 110829079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).