2-iodosulfanylethyl 8-(2-ethoxycarbonylcyclohexen-1-yl)-4,5-dihydrothieno[3,2-d][1]benzoxepine-9-carboxylate

C24H25IO5S2 — CID 176920631

IUPAC2-iodosulfanylethyl 8-(2-ethoxycarbonylcyclohexen-1-yl)-4,5-dihydrothieno[3,2-d][1]benzoxepine-9-carboxylate
SMILESCCOC(=O)C1=C(c2cc3c(cc2C(=O)OCCSI)-c2sccc2CCO3)CCCC1
InChIInChI=1S/C24H25IO5S2/c1-2-28-23(26)17-6-4-3-5-16(17)18-14-21-20(13-19(18)24(27)30-10-12-32-25)22-15(7-9-29-21)8-11-31-22/h8,11,13-14H,2-7,9-10,12H2,1H3
InChIKeyXKSSKVQHEGDPEL-UHFFFAOYSA-N
MW584.50 g/mol
LogP6.48
Rot. Bonds7

About 2-iodosulfanylethyl 8-(2-ethoxycarbonylcyclohexen-1-yl)-4,5-dihydrothieno[3,2-d][1]benzoxepine-9-carboxylate

2-iodosulfanylethyl 8-(2-ethoxycarbonylcyclohexen-1-yl)-4,5-dihydrothieno[3,2-d][1]benzoxepine-9-carboxylate (PubChem CID 176920631) has the molecular formula C24H25IO5S2 and a molecular weight of 584.50 g/mol. Its IUPAC name is 2-iodosulfanylethyl 8-(2-ethoxycarbonylcyclohexen-1-yl)-4,5-dihydrothieno[3,2-d][1]benzoxepine-9-carboxylate.

Molecular Properties

Compound Name2-iodosulfanylethyl 8-(2-ethoxycarbonylcyclohexen-1-yl)-4,5-dihydrothieno[3,2-d][1]benzoxepine-9-carboxylate
PubChem CID176920631
Molecular FormulaC24H25IO5S2
Molecular Weight584.50 g/mol
Exact Mass584.02
IUPAC Name2-iodosulfanylethyl 8-(2-ethoxycarbonylcyclohexen-1-yl)-4,5-dihydrothieno[3,2-d][1]benzoxepine-9-carboxylate
SMILESCCOC(=O)C1=C(c2cc3c(cc2C(=O)OCCSI)-c2sccc2CCO3)CCCC1
InChIInChI=1S/C24H25IO5S2/c1-2-28-23(26)17-6-4-3-5-16(17)18-14-21-20(13-19(18)24(27)30-10-12-32-25)22-15(7-9-29-21)8-11-31-22/h8,11,13-14H,2-7,9-10,12H2,1H3
InChIKeyXKSSKVQHEGDPEL-UHFFFAOYSA-N
XLogP6.48
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.50
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethane;2-iodosulfanylethyl 8-bromo-4,5-dihydrothieno[3,2-d][1]benzoxepine-9-carboxylate
CID 176920179
2-iodosulfanylethyl 8-[3-methanimidoyl-2-methoxycarbonyl-4-(propylamino)phenyl]-4,5-dihydrothieno[3,2-d][1]benzoxepine-9-carboxylate
CID 176920108
methyl 3-[9-(2-iodosulfanylethoxycarbonyl)-4,5-dihydrothieno[3,2-d][1]benzoxepin-8-yl]-6-[4-(trifluoromethyl)pyrazol-1-yl]pyridine-2-carboxylate
CID 176919999
4,5-dihydrothieno[3,2-d][1]benzoxepine-8-carboxamide
CID 90691180
ethyl 2-phenylcyclohexene-1-carboxylate
CID 15667923
ethyl 2,3-dihydrobenzo[f][1]benzofuran-6-carboxylate
CID 18769105
ethyl 2-arsanylthiophene-3-carboxylate
CID 173196725
ethyl 2,3-dihydro-1-benzofuran-4-carboxylate
CID 141207282
tert-butyl N-[[4-[(8-chloro-4,5-dihydrothieno[3,2-d][1]benzoxepine-9-carbonyl)amino]phenyl]methyl]carbamate;ethane
CID 176919907
ethane;methyl 3-[9-[[4-(aminomethyl)phenyl]carbamoyl]-4,5-dihydrothieno[3,2-d][1]benzoxepin-8-yl]-6-(4-hydroxybutylcarbamoyl)pyridine-2-carboxylate
CID 176920268
methyl 3-[9-[(2-acetylphenyl)carbamoyl]-4,5-dihydrothieno[3,2-d][1]benzoxepin-8-yl]-6-(propylcarbamoyl)pyridine-2-carboxylate
CID 176920013
ethyl 2-[[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]acetyl]amino]thiophene-3-carboxylate
CID 42927144

Frequently Asked Questions

What is the IUPAC name of 2-iodosulfanylethyl 8-(2-ethoxycarbonylcyclohexen-1-yl)-4,5-dihydrothieno[3,2-d][1]benzoxepine-9-carboxylate?
The IUPAC name of 2-iodosulfanylethyl 8-(2-ethoxycarbonylcyclohexen-1-yl)-4,5-dihydrothieno[3,2-d][1]benzoxepine-9-carboxylate (CID 176920631) is 2-iodosulfanylethyl 8-(2-ethoxycarbonylcyclohexen-1-yl)-4,5-dihydrothieno[3,2-d][1]benzoxepine-9-carboxylate.
What is the SMILES notation for 2-iodosulfanylethyl 8-(2-ethoxycarbonylcyclohexen-1-yl)-4,5-dihydrothieno[3,2-d][1]benzoxepine-9-carboxylate?
The canonical SMILES for 2-iodosulfanylethyl 8-(2-ethoxycarbonylcyclohexen-1-yl)-4,5-dihydrothieno[3,2-d][1]benzoxepine-9-carboxylate is CCOC(=O)C1=C(c2cc3c(cc2C(=O)OCCSI)-c2sccc2CCO3)CCCC1.
What is the InChIKey of 2-iodosulfanylethyl 8-(2-ethoxycarbonylcyclohexen-1-yl)-4,5-dihydrothieno[3,2-d][1]benzoxepine-9-carboxylate?
The InChIKey is XKSSKVQHEGDPEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25IO5S2/c1-2-28-23(26)17-6-4-3-5-16(17)18-14-21-20(13-19(18)24(27)30-10-12-32-25)22-15(7-9-29-21)8-11-31-22/h8,11,13-14H,2-7,9-10,12H2,1H3.
What are the key properties of 2-iodosulfanylethyl 8-(2-ethoxycarbonylcyclohexen-1-yl)-4,5-dihydrothieno[3,2-d][1]benzoxepine-9-carboxylate?
2-iodosulfanylethyl 8-(2-ethoxycarbonylcyclohexen-1-yl)-4,5-dihydrothieno[3,2-d][1]benzoxepine-9-carboxylate has a molecular weight of 584.50 g/mol, XLogP of 6.48, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodosulfanylethyl 8-(2-ethoxycarbonylcyclohexen-1-yl)-4,5-dihydrothieno[3,2-d][1]benzoxepine-9-carboxylate is sourced from PubChem (CID 176920631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).