ethyl 2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C25H25IN2O5S2 — CID 126181621

IUPACethyl 2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CN(c2ccc(I)cc2)S(=O)(=O)c2ccccc2)sc2c1CCCC2
InChIInChI=1S/C25H25IN2O5S2/c1-2-33-25(30)23-20-10-6-7-11-21(20)34-24(23)27-22(29)16-28(18-14-12-17(26)13-15-18)35(31,32)19-8-4-3-5-9-19/h3-5,8-9,12-15H,2,6-7,10-11,16H2,1H3,(H,27,29)
InChIKeyXOQDXKJHNOPPKF-UHFFFAOYSA-N
MW624.52 g/mol
LogP5.24
Rot. Bonds8

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

ethyl 2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 126181621) has the molecular formula C25H25IN2O5S2 and a molecular weight of 624.52 g/mol. Its IUPAC name is ethyl 2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID126181621
Molecular FormulaC25H25IN2O5S2
Molecular Weight624.52 g/mol
Exact Mass624.02
IUPAC Nameethyl 2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CN(c2ccc(I)cc2)S(=O)(=O)c2ccccc2)sc2c1CCCC2
InChIInChI=1S/C25H25IN2O5S2/c1-2-33-25(30)23-20-10-6-7-11-21(20)34-24(23)27-22(29)16-28(18-14-12-17(26)13-15-18)35(31,32)19-8-4-3-5-9-19/h3-5,8-9,12-15H,2,6-7,10-11,16H2,1H3,(H,27,29)
InChIKeyXOQDXKJHNOPPKF-UHFFFAOYSA-N
XLogP5.24
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.52
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[[2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3959654
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
methyl 2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 126118316
ethyl 2-[[2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 126119395
ethyl 2-[[2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 51345491
ethyl 2-[[2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 126117930
methyl 2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 126128414
ethyl 2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 126178968
ethyl 2-[[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 126117576
methyl 2-[[2-(4-fluoro-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 30269337
ethyl 2-[[2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 126137906

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 126181621) is ethyl 2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CN(c2ccc(I)cc2)S(=O)(=O)c2ccccc2)sc2c1CCCC2.
What is the InChIKey of ethyl 2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is XOQDXKJHNOPPKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25IN2O5S2/c1-2-33-25(30)23-20-10-6-7-11-21(20)34-24(23)27-22(29)16-28(18-14-12-17(26)13-15-18)35(31,32)19-8-4-3-5-9-19/h3-5,8-9,12-15H,2,6-7,10-11,16H2,1H3,(H,27,29).
What are the key properties of ethyl 2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl 2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 624.52 g/mol, XLogP of 5.24, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 126181621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).