ethyl 2-[[2-[[5-(4-chlorophenyl)-1H-imidazol-2-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C22H22ClN3O3S2 — CID 1118596

IUPACethyl 2-[[2-[[5-(4-chlorophenyl)-1H-imidazol-2-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CSc2ncc(-c3ccc(Cl)cc3)[nH]2)sc2c1CCCC2
InChIInChI=1S/C22H22ClN3O3S2/c1-2-29-21(28)19-15-5-3-4-6-17(15)31-20(19)26-18(27)12-30-22-24-11-16(25-22)13-7-9-14(23)10-8-13/h7-11H,2-6,12H2,1H3,(H,24,25)(H,26,27)
InChIKeyQZDYPNYWWUCDRC-UHFFFAOYSA-N
MW476.02 g/mol
LogP5.58
Rot. Bonds7

About ethyl 2-[[2-[[5-(4-chlorophenyl)-1H-imidazol-2-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 2-[[2-[[5-(4-chlorophenyl)-1H-imidazol-2-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 1118596) has the molecular formula C22H22ClN3O3S2 and a molecular weight of 476.02 g/mol. Its IUPAC name is ethyl 2-[[2-[[5-(4-chlorophenyl)-1H-imidazol-2-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-[[5-(4-chlorophenyl)-1H-imidazol-2-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID1118596
Molecular FormulaC22H22ClN3O3S2
Molecular Weight476.02 g/mol
Exact Mass475.08
IUPAC Nameethyl 2-[[2-[[5-(4-chlorophenyl)-1H-imidazol-2-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CSc2ncc(-c3ccc(Cl)cc3)[nH]2)sc2c1CCCC2
InChIInChI=1S/C22H22ClN3O3S2/c1-2-29-21(28)19-15-5-3-4-6-17(15)31-20(19)26-18(27)12-30-22-24-11-16(25-22)13-7-9-14(23)10-8-13/h7-11H,2-6,12H2,1H3,(H,24,25)(H,26,27)
InChIKeyQZDYPNYWWUCDRC-UHFFFAOYSA-N
XLogP5.58
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.02
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[[2-[[5-(4-chlorophenyl)-1H-imidazol-2-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 2-[[2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 3633230
ethyl 2-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2194493
ethyl 2-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 2959425
ethyl 2-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1117418
ethyl 2-[[2-(4-chlorophenyl)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 5116116
ethyl 2-[[2-[(6-amino-7H-purin-8-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3193198
ethyl 2-[[2-[(4-chlorophenyl)methylamino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 11837269
ethyl 2-[[2-(4-chlorophenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 987080
ethyl 2-[3-(4-chlorophenyl)propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 19220872
ethyl 2-[3-[[5-(4-chlorophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2241370
ethyl 2-[[2-[[5-[2-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5160972
ethyl 2-[[2-(4-methylpyrimidin-2-yl)sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 6469712

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[[5-(4-chlorophenyl)-1H-imidazol-2-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-[[5-(4-chlorophenyl)-1H-imidazol-2-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 1118596) is ethyl 2-[[2-[[5-(4-chlorophenyl)-1H-imidazol-2-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-[[5-(4-chlorophenyl)-1H-imidazol-2-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-[[5-(4-chlorophenyl)-1H-imidazol-2-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CSc2ncc(-c3ccc(Cl)cc3)[nH]2)sc2c1CCCC2.
What is the InChIKey of ethyl 2-[[2-[[5-(4-chlorophenyl)-1H-imidazol-2-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is QZDYPNYWWUCDRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O3S2/c1-2-29-21(28)19-15-5-3-4-6-17(15)31-20(19)26-18(27)12-30-22-24-11-16(25-22)13-7-9-14(23)10-8-13/h7-11H,2-6,12H2,1H3,(H,24,25)(H,26,27).
What are the key properties of ethyl 2-[[2-[[5-(4-chlorophenyl)-1H-imidazol-2-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl 2-[[2-[[5-(4-chlorophenyl)-1H-imidazol-2-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 476.02 g/mol, XLogP of 5.58, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[[5-(4-chlorophenyl)-1H-imidazol-2-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 1118596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).