ethane;S-propyl 3-[(4,5-dimethoxy-2-nitrophenyl)methoxycarbonylamino]-2,2-dimethylpropanethioate

C20H32N2O7S — CID 144579876

IUPACethane;S-propyl 3-[(4,5-dimethoxy-2-nitrophenyl)methoxycarbonylamino]-2,2-dimethylpropanethioate
SMILESCC.CCCSC(=O)C(C)(C)CNC(=O)OCc1cc(OC)c(OC)cc1[N+](=O)[O-]
InChIInChI=1S/C18H26N2O7S.C2H6/c1-6-7-28-16(21)18(2,3)11-19-17(22)27-10-12-8-14(25-4)15(26-5)9-13(12)20(23)24;1-2/h8-9H,6-7,10-11H2,1-5H3,(H,19,22);1-2H3
InChIKeyHNCKMEKEPKLHRY-UHFFFAOYSA-N
MW444.55 g/mol
LogP4.56
Rot. Bonds10

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

ethane;S-propyl 3-[(4,5-dimethoxy-2-nitrophenyl)methoxycarbonylamino]-2,2-dimethylpropanethioate (PubChem CID 144579876) has the molecular formula C20H32N2O7S and a molecular weight of 444.55 g/mol. Its IUPAC name is ethane;S-propyl 3-[(4,5-dimethoxy-2-nitrophenyl)methoxycarbonylamino]-2,2-dimethylpropanethioate.

Molecular Properties

Compound Nameethane;S-propyl 3-[(4,5-dimethoxy-2-nitrophenyl)methoxycarbonylamino]-2,2-dimethylpropanethioate
PubChem CID144579876
Molecular FormulaC20H32N2O7S
Molecular Weight444.55 g/mol
Exact Mass444.19
IUPAC Nameethane;S-propyl 3-[(4,5-dimethoxy-2-nitrophenyl)methoxycarbonylamino]-2,2-dimethylpropanethioate
SMILESCC.CCCSC(=O)C(C)(C)CNC(=O)OCc1cc(OC)c(OC)cc1[N+](=O)[O-]
InChIInChI=1S/C18H26N2O7S.C2H6/c1-6-7-28-16(21)18(2,3)11-19-17(22)27-10-12-8-14(25-4)15(26-5)9-13(12)20(23)24;1-2/h8-9H,6-7,10-11H2,1-5H3,(H,19,22);1-2H3
InChIKeyHNCKMEKEPKLHRY-UHFFFAOYSA-N
XLogP4.56
TPSA117.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.55
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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-(2-iodoethyl) 3-[(4,5-dimethoxy-2-nitrophenyl)methoxycarbonylamino]-2,2-dimethylpropanethioate
CID 90077434
S-(3,3-dimethylbutyl) 3-[(4,5-dimethoxy-2-nitrophenyl)methoxycarbonylamino]-2,2-dimethylpropanethioate
CID 118333711
(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
bis((4,5-dimethoxy-2-nitrophenyl)methyl propanoate);methane
CID 160819658
(4,5-dimethoxy-2-nitrophenyl)methyl 2-methylbutan-2-yl carbonate
CID 170387678
(4,5-dimethoxy-2-nitrophenyl)methyl carbamoperoxoate
CID 155576632
3-[(4,5-dimethoxy-2-nitrophenyl)methoxy]-3-methylbutan-2-one
CID 59707797
[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 55459297
1-(4,5-dimethoxy-2-nitrophenyl)butan-2-one
CID 83008688

Frequently Asked Questions

What is the IUPAC name of ethane;S-propyl 3-[(4,5-dimethoxy-2-nitrophenyl)methoxycarbonylamino]-2,2-dimethylpropanethioate?
The IUPAC name of ethane;S-propyl 3-[(4,5-dimethoxy-2-nitrophenyl)methoxycarbonylamino]-2,2-dimethylpropanethioate (CID 144579876) is ethane;S-propyl 3-[(4,5-dimethoxy-2-nitrophenyl)methoxycarbonylamino]-2,2-dimethylpropanethioate.
What is the SMILES notation for ethane;S-propyl 3-[(4,5-dimethoxy-2-nitrophenyl)methoxycarbonylamino]-2,2-dimethylpropanethioate?
The canonical SMILES for ethane;S-propyl 3-[(4,5-dimethoxy-2-nitrophenyl)methoxycarbonylamino]-2,2-dimethylpropanethioate is CC.CCCSC(=O)C(C)(C)CNC(=O)OCc1cc(OC)c(OC)cc1[N+](=O)[O-].
What is the InChIKey of ethane;S-propyl 3-[(4,5-dimethoxy-2-nitrophenyl)methoxycarbonylamino]-2,2-dimethylpropanethioate?
The InChIKey is HNCKMEKEPKLHRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O7S.C2H6/c1-6-7-28-16(21)18(2,3)11-19-17(22)27-10-12-8-14(25-4)15(26-5)9-13(12)20(23)24;1-2/h8-9H,6-7,10-11H2,1-5H3,(H,19,22);1-2H3.
What are the key properties of ethane;S-propyl 3-[(4,5-dimethoxy-2-nitrophenyl)methoxycarbonylamino]-2,2-dimethylpropanethioate?
ethane;S-propyl 3-[(4,5-dimethoxy-2-nitrophenyl)methoxycarbonylamino]-2,2-dimethylpropanethioate has a molecular weight of 444.55 g/mol, XLogP of 4.56, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;S-propyl 3-[(4,5-dimethoxy-2-nitrophenyl)methoxycarbonylamino]-2,2-dimethylpropanethioate is sourced from PubChem (CID 144579876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).