ethyl 2-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C26H26N2O6S — CID 126209374

IUPACethyl 2-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(N=Cc2cc(OC)c(OCc3ccccc3)cc2[N+](=O)[O-])sc2c1CCCC2
InChIInChI=1S/C26H26N2O6S/c1-3-33-26(29)24-19-11-7-8-12-23(19)35-25(24)27-15-18-13-21(32-2)22(14-20(18)28(30)31)34-16-17-9-5-4-6-10-17/h4-6,9-10,13-15H,3,7-8,11-12,16H2,1-2H3
InChIKeyUUJPAIPYFDFRPF-UHFFFAOYSA-N
MW494.57 g/mol
LogP6.05
Rot. Bonds9

About ethyl 2-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 2-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 126209374) has the molecular formula C26H26N2O6S and a molecular weight of 494.57 g/mol. Its IUPAC name is ethyl 2-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID126209374
Molecular FormulaC26H26N2O6S
Molecular Weight494.57 g/mol
Exact Mass494.15
IUPAC Nameethyl 2-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(N=Cc2cc(OC)c(OCc3ccccc3)cc2[N+](=O)[O-])sc2c1CCCC2
InChIInChI=1S/C26H26N2O6S/c1-3-33-26(29)24-19-11-7-8-12-23(19)35-25(24)27-15-18-13-21(32-2)22(14-20(18)28(30)31)34-16-17-9-5-4-6-10-17/h4-6,9-10,13-15H,3,7-8,11-12,16H2,1-2H3
InChIKeyUUJPAIPYFDFRPF-UHFFFAOYSA-N
XLogP6.05
TPSA100.26 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.57
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_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

N-(2,3-dimethylphenyl)-2-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylideneamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide
CID 126022535
ethyl 2-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 126088396
ethyl 2-[[2-[5-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4030998
copper;2-[(E)-(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)iminomethyl]phenolate;nitrate
CID 11655397
ethyl 2-[(2-methylphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 23940902
4-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)iminomethyl]-2-nitrophenolate
CID 7121548
ethyl 2-[(2-hydroxy-3-methylphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3881430
ethyl 2-[(2-benzoyloxy-5-bromophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3309666
ethyl 2-[(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1023971
2-[(4-methoxy-2-nitro-5-phenylmethoxyphenyl)methylideneamino]guanidine
CID 168591750
(E)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(5-methoxy-2-nitro-4-phenylmethoxyphenyl)prop-2-enamide
CID 21382613
N-benzyl-2-[(Z)-(4-methoxy-3-nitrophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 6247635

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 2-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 126209374) is ethyl 2-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(N=Cc2cc(OC)c(OCc3ccccc3)cc2[N+](=O)[O-])sc2c1CCCC2.
What is the InChIKey of ethyl 2-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is UUJPAIPYFDFRPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O6S/c1-3-33-26(29)24-19-11-7-8-12-23(19)35-25(24)27-15-18-13-21(32-2)22(14-20(18)28(30)31)34-16-17-9-5-4-6-10-17/h4-6,9-10,13-15H,3,7-8,11-12,16H2,1-2H3.
What are the key properties of ethyl 2-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl 2-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 494.57 g/mol, XLogP of 6.05, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 126209374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).