2-[benzyl-[1,1-bis(1-benzothiophen-3-yloxy)ethyl]amino]-1-(3-nitro-4-phenylmethoxyphenyl)ethanone

C40H32N2O6S2 — CID 70031259

IUPAC2-[benzyl-[1,1-bis(1-benzothiophen-3-yloxy)ethyl]amino]-1-(3-nitro-4-phenylmethoxyphenyl)ethanone
SMILESCC(Oc1csc2ccccc12)(Oc1csc2ccccc12)N(CC(=O)c1ccc(OCc2ccccc2)c([N+](=O)[O-])c1)Cc1ccccc1
InChIInChI=1S/C40H32N2O6S2/c1-40(47-36-26-49-38-18-10-8-16-31(36)38,48-37-27-50-39-19-11-9-17-32(37)39)41(23-28-12-4-2-5-13-28)24-34(43)30-20-21-35(33(22-30)42(44)45)46-25-29-14-6-3-7-15-29/h2-22,26-27H,23-25H2,1H3
InChIKeyHEMWLGXQJZDMNS-UHFFFAOYSA-N
MW700.84 g/mol
LogP10.12
Rot. Bonds14

About 2-[benzyl-[1,1-bis(1-benzothiophen-3-yloxy)ethyl]amino]-1-(3-nitro-4-phenylmethoxyphenyl)ethanone

2-[benzyl-[1,1-bis(1-benzothiophen-3-yloxy)ethyl]amino]-1-(3-nitro-4-phenylmethoxyphenyl)ethanone (PubChem CID 70031259) has the molecular formula C40H32N2O6S2 and a molecular weight of 700.84 g/mol. Its IUPAC name is 2-[benzyl-[1,1-bis(1-benzothiophen-3-yloxy)ethyl]amino]-1-(3-nitro-4-phenylmethoxyphenyl)ethanone.

Molecular Properties

Compound Name2-[benzyl-[1,1-bis(1-benzothiophen-3-yloxy)ethyl]amino]-1-(3-nitro-4-phenylmethoxyphenyl)ethanone
PubChem CID70031259
Molecular FormulaC40H32N2O6S2
Molecular Weight700.84 g/mol
Exact Mass700.17
IUPAC Name2-[benzyl-[1,1-bis(1-benzothiophen-3-yloxy)ethyl]amino]-1-(3-nitro-4-phenylmethoxyphenyl)ethanone
SMILESCC(Oc1csc2ccccc12)(Oc1csc2ccccc12)N(CC(=O)c1ccc(OCc2ccccc2)c([N+](=O)[O-])c1)Cc1ccccc1
InChIInChI=1S/C40H32N2O6S2/c1-40(47-36-26-49-38-18-10-8-16-31(36)38,48-37-27-50-39-19-11-9-17-32(37)39)41(23-28-12-4-2-5-13-28)24-34(43)30-20-21-35(33(22-30)42(44)45)46-25-29-14-6-3-7-15-29/h2-22,26-27H,23-25H2,1H3
InChIKeyHEMWLGXQJZDMNS-UHFFFAOYSA-N
XLogP10.12
TPSA91.14 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.84
LogP ≤ 510.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[benzyl-[1,1-bis(1-benzothiophen-3-yloxy)ethyl]amino]-1-(3-nitro-4-phenylmethoxyphenyl)ethanone with MolForge

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Related Compounds

bis(3-nitro-4-phenylmethoxyphenyl)methanone
CID 21234669
[5-[2-[benzyl(tert-butyl)amino]acetyl]-2-phenylmethoxyphenyl]urea
CID 125287928
4-[(4-fluorophenyl)methoxy]-3-nitrobenzoic acid
CID 18914208
1-[4-[(4-fluorophenyl)methoxy]-3-nitrophenyl]ethanone
CID 2737280
N-benzyl-4-ethoxy-3-nitro-N-propan-2-ylbenzamide
CID 30099872
4-bromo-2-nitro-1-phenylmethoxybenzene
CID 11278242
2-[[3-(4-methylphenyl)-4-phenylbutan-2-yl]amino]-1-(3-nitro-4-phenylmethoxyphenyl)ethanone
CID 57122103
N,N-dimethyl-2,4-dinitro-5-phenylmethoxyaniline
CID 3356129
N-benzyl-N-cyclopropyl-4-ethoxy-3-nitrobenzamide
CID 38270776
ethyl 4-[(3-nitro-4-phenylmethoxybenzoyl)amino]benzoate
CID 66788761
2-[benzyl(2-dibenzothiophen-3-yloxyethyl)amino]-1-(4-bromo-3-nitrophenyl)ethanone
CID 70031304
tert-butyl N-[2-[benzyl-[2-hydroxy-2-(3-nitro-4-phenylmethoxyphenyl)ethyl]amino]ethyl]carbamate
CID 25133563

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-[1,1-bis(1-benzothiophen-3-yloxy)ethyl]amino]-1-(3-nitro-4-phenylmethoxyphenyl)ethanone?
The IUPAC name of 2-[benzyl-[1,1-bis(1-benzothiophen-3-yloxy)ethyl]amino]-1-(3-nitro-4-phenylmethoxyphenyl)ethanone (CID 70031259) is 2-[benzyl-[1,1-bis(1-benzothiophen-3-yloxy)ethyl]amino]-1-(3-nitro-4-phenylmethoxyphenyl)ethanone.
What is the SMILES notation for 2-[benzyl-[1,1-bis(1-benzothiophen-3-yloxy)ethyl]amino]-1-(3-nitro-4-phenylmethoxyphenyl)ethanone?
The canonical SMILES for 2-[benzyl-[1,1-bis(1-benzothiophen-3-yloxy)ethyl]amino]-1-(3-nitro-4-phenylmethoxyphenyl)ethanone is CC(Oc1csc2ccccc12)(Oc1csc2ccccc12)N(CC(=O)c1ccc(OCc2ccccc2)c([N+](=O)[O-])c1)Cc1ccccc1.
What is the InChIKey of 2-[benzyl-[1,1-bis(1-benzothiophen-3-yloxy)ethyl]amino]-1-(3-nitro-4-phenylmethoxyphenyl)ethanone?
The InChIKey is HEMWLGXQJZDMNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H32N2O6S2/c1-40(47-36-26-49-38-18-10-8-16-31(36)38,48-37-27-50-39-19-11-9-17-32(37)39)41(23-28-12-4-2-5-13-28)24-34(43)30-20-21-35(33(22-30)42(44)45)46-25-29-14-6-3-7-15-29/h2-22,26-27H,23-25H2,1H3.
What are the key properties of 2-[benzyl-[1,1-bis(1-benzothiophen-3-yloxy)ethyl]amino]-1-(3-nitro-4-phenylmethoxyphenyl)ethanone?
2-[benzyl-[1,1-bis(1-benzothiophen-3-yloxy)ethyl]amino]-1-(3-nitro-4-phenylmethoxyphenyl)ethanone has a molecular weight of 700.84 g/mol, XLogP of 10.12, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-[1,1-bis(1-benzothiophen-3-yloxy)ethyl]amino]-1-(3-nitro-4-phenylmethoxyphenyl)ethanone is sourced from PubChem (CID 70031259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).