ethyl 2-[[2-(4-propan-2-ylsulfonylphenyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C22H27NO5S2 — CID 16837948

IUPACethyl 2-[[2-(4-propan-2-ylsulfonylphenyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)Cc2ccc(S(=O)(=O)C(C)C)cc2)sc2c1CCCC2
InChIInChI=1S/C22H27NO5S2/c1-4-28-22(25)20-17-7-5-6-8-18(17)29-21(20)23-19(24)13-15-9-11-16(12-10-15)30(26,27)14(2)3/h9-12,14H,4-8,13H2,1-3H3,(H,23,24)
InChIKeyHALNCGGCYSFDGO-UHFFFAOYSA-N
MW449.59 g/mol
LogP4.17
Rot. Bonds7

About ethyl 2-[[2-(4-propan-2-ylsulfonylphenyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 2-[[2-(4-propan-2-ylsulfonylphenyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 16837948) has the molecular formula C22H27NO5S2 and a molecular weight of 449.59 g/mol. Its IUPAC name is ethyl 2-[[2-(4-propan-2-ylsulfonylphenyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-(4-propan-2-ylsulfonylphenyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID16837948
Molecular FormulaC22H27NO5S2
Molecular Weight449.59 g/mol
Exact Mass449.13
IUPAC Nameethyl 2-[[2-(4-propan-2-ylsulfonylphenyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)Cc2ccc(S(=O)(=O)C(C)C)cc2)sc2c1CCCC2
InChIInChI=1S/C22H27NO5S2/c1-4-28-22(25)20-17-7-5-6-8-18(17)29-21(20)23-19(24)13-15-9-11-16(12-10-15)30(26,27)14(2)3/h9-12,14H,4-8,13H2,1-3H3,(H,23,24)
InChIKeyHALNCGGCYSFDGO-UHFFFAOYSA-N
XLogP4.17
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.59
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[[2-(4-propan-2-ylsulfonylphenyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 6-ethyl-2-[[2-(4-propan-2-ylsulfonylphenyl)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 16838528
ethyl 2-[[2-(4-chlorophenyl)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 5116116
ethyl 2-[[2-(4-methylsulfanylphenyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 41126339
ethyl 2-[[2-(4-methylphenyl)sulfonylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2222334
methyl 2-[[2-(4-methylsulfonylphenyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 41139603
ethyl 2-[[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2203001
ethyl 2-(3-phenylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1098594
ethyl N-[6-methyl-2-[[2-(4-propan-2-ylsulfonylphenyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate
CID 16838072
ethyl 2-[3-(4-chlorophenyl)propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 19220872
ethyl 2-[[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4261979
ethyl 2-[[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 126145897
ethyl 2-[[2-(4-methylsulfonylbenzoyl)oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 2670520

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(4-propan-2-ylsulfonylphenyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-(4-propan-2-ylsulfonylphenyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 16837948) is ethyl 2-[[2-(4-propan-2-ylsulfonylphenyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-(4-propan-2-ylsulfonylphenyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-(4-propan-2-ylsulfonylphenyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)Cc2ccc(S(=O)(=O)C(C)C)cc2)sc2c1CCCC2.
What is the InChIKey of ethyl 2-[[2-(4-propan-2-ylsulfonylphenyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is HALNCGGCYSFDGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO5S2/c1-4-28-22(25)20-17-7-5-6-8-18(17)29-21(20)23-19(24)13-15-9-11-16(12-10-15)30(26,27)14(2)3/h9-12,14H,4-8,13H2,1-3H3,(H,23,24).
What are the key properties of ethyl 2-[[2-(4-propan-2-ylsulfonylphenyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl 2-[[2-(4-propan-2-ylsulfonylphenyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 449.59 g/mol, XLogP of 4.17, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(4-propan-2-ylsulfonylphenyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 16837948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).