N-[[4-(2-amino-2-oxoethoxy)phenyl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide

C18H14N4O5S — CID 4587824

IUPACN-[[4-(2-amino-2-oxoethoxy)phenyl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
SMILESNC(=O)COc1ccc(C=NNC(=O)c2cc3cc([N+](=O)[O-])ccc3s2)cc1
InChIInChI=1S/C18H14N4O5S/c19-17(23)10-27-14-4-1-11(2-5-14)9-20-21-18(24)16-8-12-7-13(22(25)26)3-6-15(12)28-16/h1-9H,10H2,(H2,19,23)(H,21,24)
InChIKeyHGGFPMUYCWSKBP-UHFFFAOYSA-N
MW398.40 g/mol
LogP2.44
Rot. Bonds7

About N-[[4-(2-amino-2-oxoethoxy)phenyl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide

N-[[4-(2-amino-2-oxoethoxy)phenyl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide (PubChem CID 4587824) has the molecular formula C18H14N4O5S and a molecular weight of 398.40 g/mol. Its IUPAC name is N-[[4-(2-amino-2-oxoethoxy)phenyl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[[4-(2-amino-2-oxoethoxy)phenyl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
PubChem CID4587824
Molecular FormulaC18H14N4O5S
Molecular Weight398.40 g/mol
Exact Mass398.07
IUPAC NameN-[[4-(2-amino-2-oxoethoxy)phenyl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
SMILESNC(=O)COc1ccc(C=NNC(=O)c2cc3cc([N+](=O)[O-])ccc3s2)cc1
InChIInChI=1S/C18H14N4O5S/c19-17(23)10-27-14-4-1-11(2-5-14)9-20-21-18(24)16-8-12-7-13(22(25)26)3-6-15(12)28-16/h1-9H,10H2,(H2,19,23)(H,21,24)
InChIKeyHGGFPMUYCWSKBP-UHFFFAOYSA-N
XLogP2.44
TPSA136.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.40
LogP ≤ 52.44
H-Bond Donors ≤ 52
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

N-[(4-ethoxyphenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
CID 5031002
N-[(Z)-(4-methylsulfanylphenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
CID 6155446
N-[(3-methoxyphenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
CID 3989885
N-[(4-methyl-3-nitrophenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
CID 3428402
N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
CID 4002276
N-[(Z)-(3-bromo-4-phenylmethoxyphenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
CID 126391002
N-[3-(4-methoxyphenyl)prop-2-enylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
CID 3394725
N-[(Z)-(4-morpholin-4-ylphenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
CID 6143229
N-[(Z)-(3-chloro-4-propan-2-yloxyphenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
CID 6243939
5-nitro-N-[(Z)-[3-(trifluoromethyl)phenyl]methylideneamino]-1-benzothiophene-2-carboxamide
CID 6272850
N-[(Z)-[3-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
CID 126389054
N-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
CID 3886313

Frequently Asked Questions

What is the IUPAC name of N-[[4-(2-amino-2-oxoethoxy)phenyl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[[4-(2-amino-2-oxoethoxy)phenyl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide (CID 4587824) is N-[[4-(2-amino-2-oxoethoxy)phenyl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[[4-(2-amino-2-oxoethoxy)phenyl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[[4-(2-amino-2-oxoethoxy)phenyl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide is NC(=O)COc1ccc(C=NNC(=O)c2cc3cc([N+](=O)[O-])ccc3s2)cc1.
What is the InChIKey of N-[[4-(2-amino-2-oxoethoxy)phenyl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide?
The InChIKey is HGGFPMUYCWSKBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4O5S/c19-17(23)10-27-14-4-1-11(2-5-14)9-20-21-18(24)16-8-12-7-13(22(25)26)3-6-15(12)28-16/h1-9H,10H2,(H2,19,23)(H,21,24).
What are the key properties of N-[[4-(2-amino-2-oxoethoxy)phenyl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide?
N-[[4-(2-amino-2-oxoethoxy)phenyl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide has a molecular weight of 398.40 g/mol, XLogP of 2.44, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2-amino-2-oxoethoxy)phenyl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 4587824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).