S-(2-iodoethyl) 3-[(4,5-dimethoxy-2-nitrophenyl)methoxycarbonylamino]-2,2-dimethylpropanethioate

C17H23IN2O7S — CID 90077434

IUPACS-(2-iodoethyl) 3-[(4,5-dimethoxy-2-nitrophenyl)methoxycarbonylamino]-2,2-dimethylpropanethioate
SMILESCOc1cc(COC(=O)NCC(C)(C)C(=O)SCCI)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C17H23IN2O7S/c1-17(2,15(21)28-6-5-18)10-19-16(22)27-9-11-7-13(25-3)14(26-4)8-12(11)20(23)24/h7-8H,5-6,9-10H2,1-4H3,(H,19,22)
InChIKeyXRFPIJCXAHXKDP-UHFFFAOYSA-N
MW526.35 g/mol
LogP3.56
Rot. Bonds10

About S-(2-iodoethyl) 3-[(4,5-dimethoxy-2-nitrophenyl)methoxycarbonylamino]-2,2-dimethylpropanethioate

S-(2-iodoethyl) 3-[(4,5-dimethoxy-2-nitrophenyl)methoxycarbonylamino]-2,2-dimethylpropanethioate (PubChem CID 90077434) has the molecular formula C17H23IN2O7S and a molecular weight of 526.35 g/mol. Its IUPAC name is S-(2-iodoethyl) 3-[(4,5-dimethoxy-2-nitrophenyl)methoxycarbonylamino]-2,2-dimethylpropanethioate.

Molecular Properties

Compound NameS-(2-iodoethyl) 3-[(4,5-dimethoxy-2-nitrophenyl)methoxycarbonylamino]-2,2-dimethylpropanethioate
PubChem CID90077434
Molecular FormulaC17H23IN2O7S
Molecular Weight526.35 g/mol
Exact Mass526.03
IUPAC NameS-(2-iodoethyl) 3-[(4,5-dimethoxy-2-nitrophenyl)methoxycarbonylamino]-2,2-dimethylpropanethioate
SMILESCOc1cc(COC(=O)NCC(C)(C)C(=O)SCCI)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C17H23IN2O7S/c1-17(2,15(21)28-6-5-18)10-19-16(22)27-9-11-7-13(25-3)14(26-4)8-12(11)20(23)24/h7-8H,5-6,9-10H2,1-4H3,(H,19,22)
InChIKeyXRFPIJCXAHXKDP-UHFFFAOYSA-N
XLogP3.56
TPSA117.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.35
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

S-propyl 3-[(4,5-dimethoxy-2-nitrophenyl)methoxycarbonylamino]-2,2-dimethylpropanethioate
CID 90077368
S-(3,3-dimethylbutyl) 3-[(4,5-dimethoxy-2-nitrophenyl)methoxycarbonylamino]-2,2-dimethylpropanethioate
CID 118333711
ethane;S-propyl 3-[(4,5-dimethoxy-2-nitrophenyl)methoxycarbonylamino]-2,2-dimethylpropanethioate
CID 144579876
(4,5-dimethoxy-2-nitrophenyl)methyl N-methylcarbamate;ethane
CID 170600738
S-(2-dimethoxyphosphoryloxyethyl) 3-[(4,5-dimethoxy-2-nitrophenyl)methoxycarbonyloxy]-2,2-dimethylpropanethioate
CID 118333755
(4,5-dimethoxy-2-nitrophenyl)methyl methyl carbonate
CID 163219715
(4,5-dimethoxy-2-nitrophenyl)methyl 2-methylbutan-2-yl carbonate
CID 170387678
(4,5-dimethoxy-2-nitrophenyl)methyl carbamoperoxoate
CID 155576632
bis((4,5-dimethoxy-2-nitrophenyl)methyl propanoate);methane
CID 160819658
3-[(4,5-dimethoxy-2-nitrophenyl)methoxy]-3-methylbutan-2-one
CID 59707797
methyl (2S)-2-amino-3-[(4,5-dimethoxy-2-nitrophenyl)methoxy]propanoate
CID 135564323
(2R)-2-amino-3-[2-[3-[2-[2-[3-[(4,5-dimethoxy-2-nitrophenyl)methoxycarbonylamino]propoxy]ethoxy]ethoxy]propylamino]-2-oxoethyl]sulfanylpropanoic acid
CID 101253111

Frequently Asked Questions

What is the IUPAC name of S-(2-iodoethyl) 3-[(4,5-dimethoxy-2-nitrophenyl)methoxycarbonylamino]-2,2-dimethylpropanethioate?
The IUPAC name of S-(2-iodoethyl) 3-[(4,5-dimethoxy-2-nitrophenyl)methoxycarbonylamino]-2,2-dimethylpropanethioate (CID 90077434) is S-(2-iodoethyl) 3-[(4,5-dimethoxy-2-nitrophenyl)methoxycarbonylamino]-2,2-dimethylpropanethioate.
What is the SMILES notation for S-(2-iodoethyl) 3-[(4,5-dimethoxy-2-nitrophenyl)methoxycarbonylamino]-2,2-dimethylpropanethioate?
The canonical SMILES for S-(2-iodoethyl) 3-[(4,5-dimethoxy-2-nitrophenyl)methoxycarbonylamino]-2,2-dimethylpropanethioate is COc1cc(COC(=O)NCC(C)(C)C(=O)SCCI)c([N+](=O)[O-])cc1OC.
What is the InChIKey of S-(2-iodoethyl) 3-[(4,5-dimethoxy-2-nitrophenyl)methoxycarbonylamino]-2,2-dimethylpropanethioate?
The InChIKey is XRFPIJCXAHXKDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23IN2O7S/c1-17(2,15(21)28-6-5-18)10-19-16(22)27-9-11-7-13(25-3)14(26-4)8-12(11)20(23)24/h7-8H,5-6,9-10H2,1-4H3,(H,19,22).
What are the key properties of S-(2-iodoethyl) 3-[(4,5-dimethoxy-2-nitrophenyl)methoxycarbonylamino]-2,2-dimethylpropanethioate?
S-(2-iodoethyl) 3-[(4,5-dimethoxy-2-nitrophenyl)methoxycarbonylamino]-2,2-dimethylpropanethioate has a molecular weight of 526.35 g/mol, XLogP of 3.56, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for S-(2-iodoethyl) 3-[(4,5-dimethoxy-2-nitrophenyl)methoxycarbonylamino]-2,2-dimethylpropanethioate is sourced from PubChem (CID 90077434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).