N-[(1-methylindol-3-yl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide

C19H14N4O3S — CID 3917184

IUPACN-[(1-methylindol-3-yl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
SMILESCn1cc(C=NNC(=O)c2cc3cc([N+](=O)[O-])ccc3s2)c2ccccc21
InChIInChI=1S/C19H14N4O3S/c1-22-11-13(15-4-2-3-5-16(15)22)10-20-21-19(24)18-9-12-8-14(23(25)26)6-7-17(12)27-18/h2-11H,1H3,(H,21,24)
InChIKeyJAJAENSCMXYLJQ-UHFFFAOYSA-N
MW378.41 g/mol
LogP4.07
Rot. Bonds4

About N-[(1-methylindol-3-yl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide

N-[(1-methylindol-3-yl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide (PubChem CID 3917184) has the molecular formula C19H14N4O3S and a molecular weight of 378.41 g/mol. Its IUPAC name is N-[(1-methylindol-3-yl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(1-methylindol-3-yl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
PubChem CID3917184
Molecular FormulaC19H14N4O3S
Molecular Weight378.41 g/mol
Exact Mass378.08
IUPAC NameN-[(1-methylindol-3-yl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
SMILESCn1cc(C=NNC(=O)c2cc3cc([N+](=O)[O-])ccc3s2)c2ccccc21
InChIInChI=1S/C19H14N4O3S/c1-22-11-13(15-4-2-3-5-16(15)22)10-20-21-19(24)18-9-12-8-14(23(25)26)6-7-17(12)27-18/h2-11H,1H3,(H,21,24)
InChIKeyJAJAENSCMXYLJQ-UHFFFAOYSA-N
XLogP4.07
TPSA89.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.41
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

methyl 2-[3-[[(5-nitro-1-benzothiophene-2-carbonyl)hydrazinylidene]methyl]indol-1-yl]acetate
CID 3334628
5-nitro-N-[[1-[(3-nitrophenyl)methyl]indol-3-yl]methylideneamino]-1-benzothiophene-2-carboxamide
CID 3523460
N-[(Z)-(2-fluorophenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
CID 6279718
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-[(Z)-(4-ethoxynaphthalen-1-yl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
CID 6299518
5-nitro-N-[(Z)-(2,4,6-trimethylphenyl)methylideneamino]-1-benzothiophene-2-carboxamide
CID 6301152
N-[(Z)-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
CID 6185398
N-[[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
CID 5201900
5-nitro-N-[(Z)-[3-(trifluoromethyl)phenyl]methylideneamino]-1-benzothiophene-2-carboxamide
CID 6272850
N-[(3-methoxyphenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
CID 3989885
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 N-[(1-methylindol-3-yl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[(1-methylindol-3-yl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide (CID 3917184) is N-[(1-methylindol-3-yl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[(1-methylindol-3-yl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[(1-methylindol-3-yl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide is Cn1cc(C=NNC(=O)c2cc3cc([N+](=O)[O-])ccc3s2)c2ccccc21.
What is the InChIKey of N-[(1-methylindol-3-yl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide?
The InChIKey is JAJAENSCMXYLJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N4O3S/c1-22-11-13(15-4-2-3-5-16(15)22)10-20-21-19(24)18-9-12-8-14(23(25)26)6-7-17(12)27-18/h2-11H,1H3,(H,21,24).
What are the key properties of N-[(1-methylindol-3-yl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide?
N-[(1-methylindol-3-yl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide has a molecular weight of 378.41 g/mol, XLogP of 4.07, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-methylindol-3-yl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 3917184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).