methyl 2-[3-[[(5-nitro-1-benzothiophene-2-carbonyl)hydrazinylidene]methyl]indol-1-yl]acetate

C21H16N4O5S — CID 3334628

IUPACmethyl 2-[3-[[(5-nitro-1-benzothiophene-2-carbonyl)hydrazinylidene]methyl]indol-1-yl]acetate
SMILESCOC(=O)Cn1cc(C=NNC(=O)c2cc3cc([N+](=O)[O-])ccc3s2)c2ccccc21
InChIInChI=1S/C21H16N4O5S/c1-30-20(26)12-24-11-14(16-4-2-3-5-17(16)24)10-22-23-21(27)19-9-13-8-15(25(28)29)6-7-18(13)31-19/h2-11H,12H2,1H3,(H,23,27)
InChIKeyDVTZGYRDIRIGQJ-UHFFFAOYSA-N
MW436.45 g/mol
LogP3.70
Rot. Bonds6

About methyl 2-[3-[[(5-nitro-1-benzothiophene-2-carbonyl)hydrazinylidene]methyl]indol-1-yl]acetate

methyl 2-[3-[[(5-nitro-1-benzothiophene-2-carbonyl)hydrazinylidene]methyl]indol-1-yl]acetate (PubChem CID 3334628) has the molecular formula C21H16N4O5S and a molecular weight of 436.45 g/mol. Its IUPAC name is methyl 2-[3-[[(5-nitro-1-benzothiophene-2-carbonyl)hydrazinylidene]methyl]indol-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-[[(5-nitro-1-benzothiophene-2-carbonyl)hydrazinylidene]methyl]indol-1-yl]acetate
PubChem CID3334628
Molecular FormulaC21H16N4O5S
Molecular Weight436.45 g/mol
Exact Mass436.08
IUPAC Namemethyl 2-[3-[[(5-nitro-1-benzothiophene-2-carbonyl)hydrazinylidene]methyl]indol-1-yl]acetate
SMILESCOC(=O)Cn1cc(C=NNC(=O)c2cc3cc([N+](=O)[O-])ccc3s2)c2ccccc21
InChIInChI=1S/C21H16N4O5S/c1-30-20(26)12-24-11-14(16-4-2-3-5-17(16)24)10-22-23-21(27)19-9-13-8-15(25(28)29)6-7-18(13)31-19/h2-11H,12H2,1H3,(H,23,27)
InChIKeyDVTZGYRDIRIGQJ-UHFFFAOYSA-N
XLogP3.70
TPSA115.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.45
LogP ≤ 53.70
H-Bond Donors ≤ 51
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

5-nitro-N-[[1-[(3-nitrophenyl)methyl]indol-3-yl]methylideneamino]-1-benzothiophene-2-carboxamide
CID 3523460
N-[(1-methylindol-3-yl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
CID 3917184
N-[(Z)-(4-ethoxynaphthalen-1-yl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
CID 6299518
N-[(Z)-(2-fluorophenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
CID 6279718
N-[(3-methoxyphenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
CID 3989885
N-[(2-hydroxy-3-nitrophenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
CID 4310910
5-nitro-N-[(4-pyrrolidin-1-ylnaphthalen-1-yl)methylideneamino]-1-benzothiophene-2-carboxamide
CID 4043106
N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
CID 4002276
N-[[1-(2-amino-2-oxoethyl)indol-3-yl]methylideneamino]-7-methoxy-5-nitro-1-benzofuran-2-carboxamide
CID 3968013
N-[(5-bromo-2-methoxyphenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
CID 5104546
N-[(E)-(5-chloro-2-ethoxyphenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
CID 124549181
N-[(Z)-[1-[(4-bromophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
CID 126390122

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[[(5-nitro-1-benzothiophene-2-carbonyl)hydrazinylidene]methyl]indol-1-yl]acetate?
The IUPAC name of methyl 2-[3-[[(5-nitro-1-benzothiophene-2-carbonyl)hydrazinylidene]methyl]indol-1-yl]acetate (CID 3334628) is methyl 2-[3-[[(5-nitro-1-benzothiophene-2-carbonyl)hydrazinylidene]methyl]indol-1-yl]acetate.
What is the SMILES notation for methyl 2-[3-[[(5-nitro-1-benzothiophene-2-carbonyl)hydrazinylidene]methyl]indol-1-yl]acetate?
The canonical SMILES for methyl 2-[3-[[(5-nitro-1-benzothiophene-2-carbonyl)hydrazinylidene]methyl]indol-1-yl]acetate is COC(=O)Cn1cc(C=NNC(=O)c2cc3cc([N+](=O)[O-])ccc3s2)c2ccccc21.
What is the InChIKey of methyl 2-[3-[[(5-nitro-1-benzothiophene-2-carbonyl)hydrazinylidene]methyl]indol-1-yl]acetate?
The InChIKey is DVTZGYRDIRIGQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4O5S/c1-30-20(26)12-24-11-14(16-4-2-3-5-17(16)24)10-22-23-21(27)19-9-13-8-15(25(28)29)6-7-18(13)31-19/h2-11H,12H2,1H3,(H,23,27).
What are the key properties of methyl 2-[3-[[(5-nitro-1-benzothiophene-2-carbonyl)hydrazinylidene]methyl]indol-1-yl]acetate?
methyl 2-[3-[[(5-nitro-1-benzothiophene-2-carbonyl)hydrazinylidene]methyl]indol-1-yl]acetate has a molecular weight of 436.45 g/mol, XLogP of 3.70, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[[(5-nitro-1-benzothiophene-2-carbonyl)hydrazinylidene]methyl]indol-1-yl]acetate is sourced from PubChem (CID 3334628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).