ethyl 2-[4-(4-iodo-2-prop-2-enoxyphenyl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate

C29H34INO4S — CID 67630518

IUPACethyl 2-[4-(4-iodo-2-prop-2-enoxyphenyl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESC=CCOc1cc(I)ccc1-c1c(C(OC(C)(C)C)C(=O)OCC)c(C)nc2sc3c(c12)CCCC3
InChIInChI=1S/C29H34INO4S/c1-7-15-34-21-16-18(30)13-14-19(21)24-23(26(28(32)33-8-2)35-29(4,5)6)17(3)31-27-25(24)20-11-9-10-12-22(20)36-27/h7,13-14,16,26H,1,8-12,15H2,2-6H3
InChIKeyZGZBIRJYXKFODH-UHFFFAOYSA-N
MW619.57 g/mol
LogP7.74
Rot. Bonds8

About ethyl 2-[4-(4-iodo-2-prop-2-enoxyphenyl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate

ethyl 2-[4-(4-iodo-2-prop-2-enoxyphenyl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (PubChem CID 67630518) has the molecular formula C29H34INO4S and a molecular weight of 619.57 g/mol. Its IUPAC name is ethyl 2-[4-(4-iodo-2-prop-2-enoxyphenyl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.

Molecular Properties

Compound Nameethyl 2-[4-(4-iodo-2-prop-2-enoxyphenyl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
PubChem CID67630518
Molecular FormulaC29H34INO4S
Molecular Weight619.57 g/mol
Exact Mass619.13
IUPAC Nameethyl 2-[4-(4-iodo-2-prop-2-enoxyphenyl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESC=CCOc1cc(I)ccc1-c1c(C(OC(C)(C)C)C(=O)OCC)c(C)nc2sc3c(c12)CCCC3
InChIInChI=1S/C29H34INO4S/c1-7-15-34-21-16-18(30)13-14-19(21)24-23(26(28(32)33-8-2)35-29(4,5)6)17(3)31-27-25(24)20-11-9-10-12-22(20)36-27/h7,13-14,16,26H,1,8-12,15H2,2-6H3
InChIKeyZGZBIRJYXKFODH-UHFFFAOYSA-N
XLogP7.74
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.57
LogP ≤ 57.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 2-[4-(4-iodo-2-prop-2-enoxyphenyl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(4-iodo-2-prop-2-enoxyphenyl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The IUPAC name of ethyl 2-[4-(4-iodo-2-prop-2-enoxyphenyl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (CID 67630518) is ethyl 2-[4-(4-iodo-2-prop-2-enoxyphenyl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.
What is the SMILES notation for ethyl 2-[4-(4-iodo-2-prop-2-enoxyphenyl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The canonical SMILES for ethyl 2-[4-(4-iodo-2-prop-2-enoxyphenyl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is C=CCOc1cc(I)ccc1-c1c(C(OC(C)(C)C)C(=O)OCC)c(C)nc2sc3c(c12)CCCC3.
What is the InChIKey of ethyl 2-[4-(4-iodo-2-prop-2-enoxyphenyl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The InChIKey is ZGZBIRJYXKFODH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34INO4S/c1-7-15-34-21-16-18(30)13-14-19(21)24-23(26(28(32)33-8-2)35-29(4,5)6)17(3)31-27-25(24)20-11-9-10-12-22(20)36-27/h7,13-14,16,26H,1,8-12,15H2,2-6H3.
What are the key properties of ethyl 2-[4-(4-iodo-2-prop-2-enoxyphenyl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
ethyl 2-[4-(4-iodo-2-prop-2-enoxyphenyl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate has a molecular weight of 619.57 g/mol, XLogP of 7.74, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(4-iodo-2-prop-2-enoxyphenyl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is sourced from PubChem (CID 67630518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).