ethane;methyl 3-[9-(2-iodosulfanylethoxycarbonyl)-4,5-dihydrothieno[3,2-d][1]benzoxepin-8-yl]-6-[4-(trifluoromethyl)pyrazol-1-yl]pyridine-2-carboxylate

C28H25F3IN3O5S2 — CID 176919998

IUPACethane;methyl 3-[9-(2-iodosulfanylethoxycarbonyl)-4,5-dihydrothieno[3,2-d][1]benzoxepin-8-yl]-6-[4-(trifluoromethyl)pyrazol-1-yl]pyridine-2-carboxylate
SMILESCC.COC(=O)c1nc(-n2cc(C(F)(F)F)cn2)ccc1-c1cc2c(cc1C(=O)OCCSI)-c1sccc1CCO2
InChIInChI=1S/C26H19F3IN3O5S2.C2H6/c1-36-25(35)22-16(2-3-21(32-22)33-13-15(12-31-33)26(27,28)29)17-11-20-19(10-18(17)24(34)38-7-9-40-30)23-14(4-6-37-20)5-8-39-23;1-2/h2-3,5,8,10-13H,4,6-7,9H2,1H3;1-2H3
InChIKeyKBEIQHLQSUVBDV-UHFFFAOYSA-N
MW731.56 g/mol
LogP7.67
Rot. Bonds7

About ethane;methyl 3-[9-(2-iodosulfanylethoxycarbonyl)-4,5-dihydrothieno[3,2-d][1]benzoxepin-8-yl]-6-[4-(trifluoromethyl)pyrazol-1-yl]pyridine-2-carboxylate

ethane;methyl 3-[9-(2-iodosulfanylethoxycarbonyl)-4,5-dihydrothieno[3,2-d][1]benzoxepin-8-yl]-6-[4-(trifluoromethyl)pyrazol-1-yl]pyridine-2-carboxylate (PubChem CID 176919998) has the molecular formula C28H25F3IN3O5S2 and a molecular weight of 731.56 g/mol. Its IUPAC name is ethane;methyl 3-[9-(2-iodosulfanylethoxycarbonyl)-4,5-dihydrothieno[3,2-d][1]benzoxepin-8-yl]-6-[4-(trifluoromethyl)pyrazol-1-yl]pyridine-2-carboxylate.

Molecular Properties

Compound Nameethane;methyl 3-[9-(2-iodosulfanylethoxycarbonyl)-4,5-dihydrothieno[3,2-d][1]benzoxepin-8-yl]-6-[4-(trifluoromethyl)pyrazol-1-yl]pyridine-2-carboxylate
PubChem CID176919998
Molecular FormulaC28H25F3IN3O5S2
Molecular Weight731.56 g/mol
Exact Mass731.02
IUPAC Nameethane;methyl 3-[9-(2-iodosulfanylethoxycarbonyl)-4,5-dihydrothieno[3,2-d][1]benzoxepin-8-yl]-6-[4-(trifluoromethyl)pyrazol-1-yl]pyridine-2-carboxylate
SMILESCC.COC(=O)c1nc(-n2cc(C(F)(F)F)cn2)ccc1-c1cc2c(cc1C(=O)OCCSI)-c1sccc1CCO2
InChIInChI=1S/C26H19F3IN3O5S2.C2H6/c1-36-25(35)22-16(2-3-21(32-22)33-13-15(12-31-33)26(27,28)29)17-11-20-19(10-18(17)24(34)38-7-9-40-30)23-14(4-6-37-20)5-8-39-23;1-2/h2-3,5,8,10-13H,4,6-7,9H2,1H3;1-2H3
InChIKeyKBEIQHLQSUVBDV-UHFFFAOYSA-N
XLogP7.67
TPSA92.54 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.56
LogP ≤ 57.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze ethane;methyl 3-[9-(2-iodosulfanylethoxycarbonyl)-4,5-dihydrothieno[3,2-d][1]benzoxepin-8-yl]-6-[4-(trifluoromethyl)pyrazol-1-yl]pyridine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethane;methyl 3-[9-(2-iodosulfanylethoxycarbonyl)-4,5-dihydrothieno[3,2-d][1]benzoxepin-8-yl]-6-[4-(trifluoromethyl)pyrazol-1-yl]pyridine-2-carboxylate?
The IUPAC name of ethane;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 176919998) is ethane;methyl 3-[9-(2-iodosulfanylethoxycarbonyl)-4,5-dihydrothieno[3,2-d][1]benzoxepin-8-yl]-6-[4-(trifluoromethyl)pyrazol-1-yl]pyridine-2-carboxylate.
What is the SMILES notation for ethane;methyl 3-[9-(2-iodosulfanylethoxycarbonyl)-4,5-dihydrothieno[3,2-d][1]benzoxepin-8-yl]-6-[4-(trifluoromethyl)pyrazol-1-yl]pyridine-2-carboxylate?
The canonical SMILES for ethane;methyl 3-[9-(2-iodosulfanylethoxycarbonyl)-4,5-dihydrothieno[3,2-d][1]benzoxepin-8-yl]-6-[4-(trifluoromethyl)pyrazol-1-yl]pyridine-2-carboxylate is CC.COC(=O)c1nc(-n2cc(C(F)(F)F)cn2)ccc1-c1cc2c(cc1C(=O)OCCSI)-c1sccc1CCO2.
What is the InChIKey of ethane;methyl 3-[9-(2-iodosulfanylethoxycarbonyl)-4,5-dihydrothieno[3,2-d][1]benzoxepin-8-yl]-6-[4-(trifluoromethyl)pyrazol-1-yl]pyridine-2-carboxylate?
The InChIKey is KBEIQHLQSUVBDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F3IN3O5S2.C2H6/c1-36-25(35)22-16(2-3-21(32-22)33-13-15(12-31-33)26(27,28)29)17-11-20-19(10-18(17)24(34)38-7-9-40-30)23-14(4-6-37-20)5-8-39-23;1-2/h2-3,5,8,10-13H,4,6-7,9H2,1H3;1-2H3.
What are the key properties of ethane;methyl 3-[9-(2-iodosulfanylethoxycarbonyl)-4,5-dihydrothieno[3,2-d][1]benzoxepin-8-yl]-6-[4-(trifluoromethyl)pyrazol-1-yl]pyridine-2-carboxylate?
ethane;methyl 3-[9-(2-iodosulfanylethoxycarbonyl)-4,5-dihydrothieno[3,2-d][1]benzoxepin-8-yl]-6-[4-(trifluoromethyl)pyrazol-1-yl]pyridine-2-carboxylate has a molecular weight of 731.56 g/mol, XLogP of 7.67, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 3-[9-(2-iodosulfanylethoxycarbonyl)-4,5-dihydrothieno[3,2-d][1]benzoxepin-8-yl]-6-[4-(trifluoromethyl)pyrazol-1-yl]pyridine-2-carboxylate is sourced from PubChem (CID 176919998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).