ethyl 2-[7-iodosulfanyl-5,8-dimethyl-2-(2-nitrophenyl)sulfanyl-3,4-dihydro-1H-isoquinolin-6-yl]acetate;2-methylpropan-2-ol

C25H33IN2O5S2 — CID 145321513

IUPACethyl 2-[7-iodosulfanyl-5,8-dimethyl-2-(2-nitrophenyl)sulfanyl-3,4-dihydro-1H-isoquinolin-6-yl]acetate;2-methylpropan-2-ol
SMILESCC(C)(C)O.CCOC(=O)Cc1c(C)c2c(c(C)c1SI)CN(Sc1ccccc1[N+](=O)[O-])CC2
InChIInChI=1S/C21H23IN2O4S2.C4H10O/c1-4-28-20(25)11-16-13(2)15-9-10-23(12-17(15)14(3)21(16)29-22)30-19-8-6-5-7-18(19)24(26)27;1-4(2,3)5/h5-8H,4,9-12H2,1-3H3;5H,1-3H3
InChIKeyNRUAIGNRIOYSGM-UHFFFAOYSA-N
MW632.59 g/mol
LogP6.60
Rot. Bonds7

About ethyl 2-[7-iodosulfanyl-5,8-dimethyl-2-(2-nitrophenyl)sulfanyl-3,4-dihydro-1H-isoquinolin-6-yl]acetate;2-methylpropan-2-ol

ethyl 2-[7-iodosulfanyl-5,8-dimethyl-2-(2-nitrophenyl)sulfanyl-3,4-dihydro-1H-isoquinolin-6-yl]acetate;2-methylpropan-2-ol (PubChem CID 145321513) has the molecular formula C25H33IN2O5S2 and a molecular weight of 632.59 g/mol. Its IUPAC name is ethyl 2-[7-iodosulfanyl-5,8-dimethyl-2-(2-nitrophenyl)sulfanyl-3,4-dihydro-1H-isoquinolin-6-yl]acetate;2-methylpropan-2-ol.

Molecular Properties

Compound Nameethyl 2-[7-iodosulfanyl-5,8-dimethyl-2-(2-nitrophenyl)sulfanyl-3,4-dihydro-1H-isoquinolin-6-yl]acetate;2-methylpropan-2-ol
PubChem CID145321513
Molecular FormulaC25H33IN2O5S2
Molecular Weight632.59 g/mol
Exact Mass632.09
IUPAC Nameethyl 2-[7-iodosulfanyl-5,8-dimethyl-2-(2-nitrophenyl)sulfanyl-3,4-dihydro-1H-isoquinolin-6-yl]acetate;2-methylpropan-2-ol
SMILESCC(C)(C)O.CCOC(=O)Cc1c(C)c2c(c(C)c1SI)CN(Sc1ccccc1[N+](=O)[O-])CC2
InChIInChI=1S/C21H23IN2O4S2.C4H10O/c1-4-28-20(25)11-16-13(2)15-9-10-23(12-17(15)14(3)21(16)29-22)30-19-8-6-5-7-18(19)24(26)27;1-4(2,3)5/h5-8H,4,9-12H2,1-3H3;5H,1-3H3
InChIKeyNRUAIGNRIOYSGM-UHFFFAOYSA-N
XLogP6.60
TPSA92.91 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.59
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-(2-nitrophenyl)sulfanyl-3,4-dihydro-1H-isoquinoline
CID 2313415
ethyl 2-[2-(3-fluorophenyl)-7-iodosulfanyl-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]acetate
CID 129195559
ethyl (2S)-2-[7-iodo-6,9-dimethyl-3-(2-nitrophenyl)sulfonyl-1,2,4,5-tetrahydro-3-benzazepin-8-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 126716507
ethyl 2-(3,6-dimethyl-2-nitrophenyl)acetate
CID 134632764
ethyl 4,5-dimethyl-2-(2-nitrophenyl)pyrazole-3-carboxylate
CID 70085916
ethyl (3S)-3-amino-3-(2-nitrophenyl)propanoate
CID 171217838
ethyl 2-(2,6-dinitroanilino)acetate
CID 14002039
ethyl 2-[6-cyano-3-nitro-2-(trifluoromethylsulfanyl)phenyl]acetate
CID 134655307
ethyl 2-(4-benzoyl-2-nitrophenyl)sulfanylacetate
CID 26471864
ethyl 2-(2,3-dibromo-6-nitrophenyl)acetate
CID 171006447
ethyl 2-[2-(difluoromethyl)-4-iodo-5-nitro-3-pyridinyl]acetate
CID 133101046
ethyl 3-(2-ethoxy-2-oxoethyl)-4-nitro-5-phenyl-1H-pyrrole-2-carboxylate
CID 102431762

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[7-iodosulfanyl-5,8-dimethyl-2-(2-nitrophenyl)sulfanyl-3,4-dihydro-1H-isoquinolin-6-yl]acetate;2-methylpropan-2-ol?
The IUPAC name of ethyl 2-[7-iodosulfanyl-5,8-dimethyl-2-(2-nitrophenyl)sulfanyl-3,4-dihydro-1H-isoquinolin-6-yl]acetate;2-methylpropan-2-ol (CID 145321513) is ethyl 2-[7-iodosulfanyl-5,8-dimethyl-2-(2-nitrophenyl)sulfanyl-3,4-dihydro-1H-isoquinolin-6-yl]acetate;2-methylpropan-2-ol.
What is the SMILES notation for ethyl 2-[7-iodosulfanyl-5,8-dimethyl-2-(2-nitrophenyl)sulfanyl-3,4-dihydro-1H-isoquinolin-6-yl]acetate;2-methylpropan-2-ol?
The canonical SMILES for ethyl 2-[7-iodosulfanyl-5,8-dimethyl-2-(2-nitrophenyl)sulfanyl-3,4-dihydro-1H-isoquinolin-6-yl]acetate;2-methylpropan-2-ol is CC(C)(C)O.CCOC(=O)Cc1c(C)c2c(c(C)c1SI)CN(Sc1ccccc1[N+](=O)[O-])CC2.
What is the InChIKey of ethyl 2-[7-iodosulfanyl-5,8-dimethyl-2-(2-nitrophenyl)sulfanyl-3,4-dihydro-1H-isoquinolin-6-yl]acetate;2-methylpropan-2-ol?
The InChIKey is NRUAIGNRIOYSGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23IN2O4S2.C4H10O/c1-4-28-20(25)11-16-13(2)15-9-10-23(12-17(15)14(3)21(16)29-22)30-19-8-6-5-7-18(19)24(26)27;1-4(2,3)5/h5-8H,4,9-12H2,1-3H3;5H,1-3H3.
What are the key properties of ethyl 2-[7-iodosulfanyl-5,8-dimethyl-2-(2-nitrophenyl)sulfanyl-3,4-dihydro-1H-isoquinolin-6-yl]acetate;2-methylpropan-2-ol?
ethyl 2-[7-iodosulfanyl-5,8-dimethyl-2-(2-nitrophenyl)sulfanyl-3,4-dihydro-1H-isoquinolin-6-yl]acetate;2-methylpropan-2-ol has a molecular weight of 632.59 g/mol, XLogP of 6.60, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[7-iodosulfanyl-5,8-dimethyl-2-(2-nitrophenyl)sulfanyl-3,4-dihydro-1H-isoquinolin-6-yl]acetate;2-methylpropan-2-ol is sourced from PubChem (CID 145321513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).