N-[3-(4-methoxyphenyl)prop-2-enylideneamino]-5-nitro-1-benzothiophene-2-carboxamide

C19H15N3O4S — CID 3394725

IUPACN-[3-(4-methoxyphenyl)prop-2-enylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
SMILESCOc1ccc(C=CC=NNC(=O)c2cc3cc([N+](=O)[O-])ccc3s2)cc1
InChIInChI=1S/C19H15N3O4S/c1-26-16-7-4-13(5-8-16)3-2-10-20-21-19(23)18-12-14-11-15(22(24)25)6-9-17(14)27-18/h2-12H,1H3,(H,21,23)
InChIKeyKHTRXSAAAGINFH-UHFFFAOYSA-N
MW381.41 g/mol
LogP4.25
Rot. Bonds6

About N-[3-(4-methoxyphenyl)prop-2-enylideneamino]-5-nitro-1-benzothiophene-2-carboxamide

N-[3-(4-methoxyphenyl)prop-2-enylideneamino]-5-nitro-1-benzothiophene-2-carboxamide (PubChem CID 3394725) has the molecular formula C19H15N3O4S and a molecular weight of 381.41 g/mol. Its IUPAC name is N-[3-(4-methoxyphenyl)prop-2-enylideneamino]-5-nitro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[3-(4-methoxyphenyl)prop-2-enylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
PubChem CID3394725
Molecular FormulaC19H15N3O4S
Molecular Weight381.41 g/mol
Exact Mass381.08
IUPAC NameN-[3-(4-methoxyphenyl)prop-2-enylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
SMILESCOc1ccc(C=CC=NNC(=O)c2cc3cc([N+](=O)[O-])ccc3s2)cc1
InChIInChI=1S/C19H15N3O4S/c1-26-16-7-4-13(5-8-16)3-2-10-20-21-19(23)18-12-14-11-15(22(24)25)6-9-17(14)27-18/h2-12H,1H3,(H,21,23)
InChIKeyKHTRXSAAAGINFH-UHFFFAOYSA-N
XLogP4.25
TPSA93.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.41
LogP ≤ 54.25
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

N-[(3-methoxyphenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
CID 3989885
N-[(4-ethoxyphenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
CID 5031002
N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
CID 4002276
N-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
CID 3886313
N-[[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
CID 3455564
N-[[4-(2-amino-2-oxoethoxy)phenyl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
CID 4587824
N-[(Z)-(4-methylsulfanylphenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
CID 6155446
N-[(4-methyl-3-nitrophenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
CID 3428402
N-[(4-methoxyphenyl)methyl]-5-nitro-1-benzothiophene-2-carboxamide
CID 8572592
N-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
CID 5137325
5-nitro-N-[(Z)-(2,4,6-trimethylphenyl)methylideneamino]-1-benzothiophene-2-carboxamide
CID 6301152
N-[(5-bromo-2-methoxyphenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
CID 5104546

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-methoxyphenyl)prop-2-enylideneamino]-5-nitro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[3-(4-methoxyphenyl)prop-2-enylideneamino]-5-nitro-1-benzothiophene-2-carboxamide (CID 3394725) is N-[3-(4-methoxyphenyl)prop-2-enylideneamino]-5-nitro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[3-(4-methoxyphenyl)prop-2-enylideneamino]-5-nitro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[3-(4-methoxyphenyl)prop-2-enylideneamino]-5-nitro-1-benzothiophene-2-carboxamide is COc1ccc(C=CC=NNC(=O)c2cc3cc([N+](=O)[O-])ccc3s2)cc1.
What is the InChIKey of N-[3-(4-methoxyphenyl)prop-2-enylideneamino]-5-nitro-1-benzothiophene-2-carboxamide?
The InChIKey is KHTRXSAAAGINFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O4S/c1-26-16-7-4-13(5-8-16)3-2-10-20-21-19(23)18-12-14-11-15(22(24)25)6-9-17(14)27-18/h2-12H,1H3,(H,21,23).
What are the key properties of N-[3-(4-methoxyphenyl)prop-2-enylideneamino]-5-nitro-1-benzothiophene-2-carboxamide?
N-[3-(4-methoxyphenyl)prop-2-enylideneamino]-5-nitro-1-benzothiophene-2-carboxamide has a molecular weight of 381.41 g/mol, XLogP of 4.25, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-methoxyphenyl)prop-2-enylideneamino]-5-nitro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 3394725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).