CID 161108341

C31H36N4O8S2 — CID 161108341

IUPAC—
SMILESC.C=CC(=O)OC.C=CCc1c(C)[nH]c2cc([N+](=O)[O-])ccc12.COC(=O)/C=C/Cc1c(C)[nH]c2cc([N+](=O)[O-])ccc12.S=S
InChIInChI=1S/C14H14N2O4.C12H12N2O2.C4H6O2.CH4.S2/c1-9-11(4-3-5-14(17)20-2)12-7-6-10(16(18)19)8-13(12)15-9;1-3-4-10-8(2)13-12-7-9(14(15)16)5-6-11(10)12;1-3-4(5)6-2;;1-2/h3,5-8,15H,4H2,1-2H3;3,5-7,13H,1,4H2,2H3;3H,1H2,2H3;1H4;/b5-3+;;;;
InChIKeyUJJBPDJHTFREKV-WPRNHGRKSA-N
MW656.78 g/mol
LogP6.75
Rot. Bonds8

About CID 161108341

CID 161108341 (PubChem CID 161108341) has the molecular formula C31H36N4O8S2 and a molecular weight of 656.78 g/mol.

Molecular Properties

Compound NameCID 161108341
PubChem CID161108341
Molecular FormulaC31H36N4O8S2
Molecular Weight656.78 g/mol
Exact Mass656.20
IUPAC Name—
SMILESC.C=CC(=O)OC.C=CCc1c(C)[nH]c2cc([N+](=O)[O-])ccc12.COC(=O)/C=C/Cc1c(C)[nH]c2cc([N+](=O)[O-])ccc12.S=S
InChIInChI=1S/C14H14N2O4.C12H12N2O2.C4H6O2.CH4.S2/c1-9-11(4-3-5-14(17)20-2)12-7-6-10(16(18)19)8-13(12)15-9;1-3-4-10-8(2)13-12-7-9(14(15)16)5-6-11(10)12;1-3-4(5)6-2;;1-2/h3,5-8,15H,4H2,1-2H3;3,5-7,13H,1,4H2,2H3;3H,1H2,2H3;1H4;/b5-3+;;;;
InChIKeyUJJBPDJHTFREKV-WPRNHGRKSA-N
XLogP6.75
TPSA170.46 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.78
LogP ≤ 56.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 4-(2-methyl-6-nitro-1H-indol-3-yl)but-2-enoate
CID 72761189
methyl 3-(5-nitro-2H-indazol-3-yl)prop-2-enoate
CID 169479593
4-hydroxy-7-nitro-3-prop-2-enoxy-1H-quinolin-2-one
CID 54713985
5-methoxy-2-methyl-3-prop-2-enyl-1H-indole
CID 156558108
N-(2-methoxy-5-nitrophenyl)-2-(4-nitro-2-prop-2-enylphenoxy)acetamide
CID 7578310
2-(2-bromo-4-methoxyphenoxy)-N-[(2-methyl-6-nitro-1H-indol-3-yl)methylideneamino]acetamide
CID 3099781
ethyl (E)-4-(2-methyl-4-nitrophenoxy)but-2-enoate
CID 112705133
ethyl 7-nitro-9H-pyrido[3,4-b]indole-3-carboxylate
CID 13037306
methyl (E)-3-(3-hydroxy-6-nitro-2,3-dihydro-1-benzofuran-2-yl)prop-2-enoate
CID 121003860
2-methyl-7-nitro-1H-quinolin-4-one
CID 10703350
methyl (E)-4-(4-nitrophenyl)-4-oxobut-2-enoate
CID 50998306
methyl 2-(2,6-dimethyl-1H-indol-3-yl)acetate
CID 54107367

Frequently Asked Questions

What is the IUPAC name of CID 161108341?
The IUPAC name of CID 161108341 (CID 161108341) is not available.
What is the SMILES notation for CID 161108341?
The canonical SMILES for CID 161108341 is C.C=CC(=O)OC.C=CCc1c(C)[nH]c2cc([N+](=O)[O-])ccc12.COC(=O)/C=C/Cc1c(C)[nH]c2cc([N+](=O)[O-])ccc12.S=S.
What is the InChIKey of CID 161108341?
The InChIKey is UJJBPDJHTFREKV-WPRNHGRKSA-N. The full InChI is InChI=1S/C14H14N2O4.C12H12N2O2.C4H6O2.CH4.S2/c1-9-11(4-3-5-14(17)20-2)12-7-6-10(16(18)19)8-13(12)15-9;1-3-4-10-8(2)13-12-7-9(14(15)16)5-6-11(10)12;1-3-4(5)6-2;;1-2/h3,5-8,15H,4H2,1-2H3;3,5-7,13H,1,4H2,2H3;3H,1H2,2H3;1H4;/b5-3+;;;;.
What are the key properties of CID 161108341?
CID 161108341 has a molecular weight of 656.78 g/mol, XLogP of 6.75, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161108341 is sourced from PubChem (CID 161108341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).