4-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)iminomethyl]-2-nitrophenolate

C18H17N2O5S- — CID 7121548

IUPAC4-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)iminomethyl]-2-nitrophenolate
SMILESCCOC(=O)c1c(N=Cc2ccc([O-])c([N+](=O)[O-])c2)sc2c1CCCC2
InChIInChI=1S/C18H18N2O5S/c1-2-25-18(22)16-12-5-3-4-6-15(12)26-17(16)19-10-11-7-8-14(21)13(9-11)20(23)24/h7-10,21H,2-6H2,1H3/p-1
InChIKeyICSGFGVJPAZMRV-UHFFFAOYSA-M
MW373.41 g/mol
LogP3.54
Rot. Bonds5

About 4-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)iminomethyl]-2-nitrophenolate

4-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)iminomethyl]-2-nitrophenolate (PubChem CID 7121548) has the molecular formula C18H17N2O5S- and a molecular weight of 373.41 g/mol. Its IUPAC name is 4-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)iminomethyl]-2-nitrophenolate.

Molecular Properties

Compound Name4-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)iminomethyl]-2-nitrophenolate
PubChem CID7121548
Molecular FormulaC18H17N2O5S-
Molecular Weight373.41 g/mol
Exact Mass373.09
IUPAC Name4-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)iminomethyl]-2-nitrophenolate
SMILESCCOC(=O)c1c(N=Cc2ccc([O-])c([N+](=O)[O-])c2)sc2c1CCCC2
InChIInChI=1S/C18H18N2O5S/c1-2-25-18(22)16-12-5-3-4-6-15(12)26-17(16)19-10-11-7-8-14(21)13(9-11)20(23)24/h7-10,21H,2-6H2,1H3/p-1
InChIKeyICSGFGVJPAZMRV-UHFFFAOYSA-M
XLogP3.54
TPSA104.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

copper;2-[(E)-(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)iminomethyl]phenolate;nitrate
CID 11655397
ethyl 2-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 135832386
ethyl 2-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 135726587
ethyl 2-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 135709898
2-[(4-chloro-3-nitrophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 50883739
ethyl 2-[(9-ethylcarbazol-3-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 23880389
ethyl 2-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 126209374
ethyl 2-[(2-methylphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 23940902
ethyl 2-[(E)-(3,5-dichloro-4-methoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 87594568
ethyl 2-[[3-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 126071847
ethyl 2-[(2-hydroxy-3-methylphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3881430
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 4-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)iminomethyl]-2-nitrophenolate?
The IUPAC name of 4-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)iminomethyl]-2-nitrophenolate (CID 7121548) is 4-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)iminomethyl]-2-nitrophenolate.
What is the SMILES notation for 4-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)iminomethyl]-2-nitrophenolate?
The canonical SMILES for 4-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)iminomethyl]-2-nitrophenolate is CCOC(=O)c1c(N=Cc2ccc([O-])c([N+](=O)[O-])c2)sc2c1CCCC2.
What is the InChIKey of 4-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)iminomethyl]-2-nitrophenolate?
The InChIKey is ICSGFGVJPAZMRV-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H18N2O5S/c1-2-25-18(22)16-12-5-3-4-6-15(12)26-17(16)19-10-11-7-8-14(21)13(9-11)20(23)24/h7-10,21H,2-6H2,1H3/p-1.
What are the key properties of 4-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)iminomethyl]-2-nitrophenolate?
4-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)iminomethyl]-2-nitrophenolate has a molecular weight of 373.41 g/mol, XLogP of 3.54, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)iminomethyl]-2-nitrophenolate is sourced from PubChem (CID 7121548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).