5-methyl-2-[(5-nitrothiophen-2-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C15H15N3O3S2 — CID 23991357

IUPAC5-methyl-2-[(5-nitrothiophen-2-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCC1CCc2sc(N=Cc3ccc([N+](=O)[O-])s3)c(C(N)=O)c2C1
InChIInChI=1S/C15H15N3O3S2/c1-8-2-4-11-10(6-8)13(14(16)19)15(23-11)17-7-9-3-5-12(22-9)18(20)21/h3,5,7-8H,2,4,6H2,1H3,(H2,16,19)
InChIKeyPVYUFDBENMUIEJ-UHFFFAOYSA-N
MW349.44 g/mol
LogP3.69
Rot. Bonds4

About 5-methyl-2-[(5-nitrothiophen-2-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

5-methyl-2-[(5-nitrothiophen-2-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 23991357) has the molecular formula C15H15N3O3S2 and a molecular weight of 349.44 g/mol. Its IUPAC name is 5-methyl-2-[(5-nitrothiophen-2-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name5-methyl-2-[(5-nitrothiophen-2-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID23991357
Molecular FormulaC15H15N3O3S2
Molecular Weight349.44 g/mol
Exact Mass349.06
IUPAC Name5-methyl-2-[(5-nitrothiophen-2-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCC1CCc2sc(N=Cc3ccc([N+](=O)[O-])s3)c(C(N)=O)c2C1
InChIInChI=1S/C15H15N3O3S2/c1-8-2-4-11-10(6-8)13(14(16)19)15(23-11)17-7-9-3-5-12(22-9)18(20)21/h3,5,7-8H,2,4,6H2,1H3,(H2,16,19)
InChIKeyPVYUFDBENMUIEJ-UHFFFAOYSA-N
XLogP3.69
TPSA98.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.44
LogP ≤ 53.69
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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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[(5-nitrothiophen-2-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of 5-methyl-2-[(5-nitrothiophen-2-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 23991357) is 5-methyl-2-[(5-nitrothiophen-2-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 5-methyl-2-[(5-nitrothiophen-2-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for 5-methyl-2-[(5-nitrothiophen-2-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CC1CCc2sc(N=Cc3ccc([N+](=O)[O-])s3)c(C(N)=O)c2C1.
What is the InChIKey of 5-methyl-2-[(5-nitrothiophen-2-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is PVYUFDBENMUIEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O3S2/c1-8-2-4-11-10(6-8)13(14(16)19)15(23-11)17-7-9-3-5-12(22-9)18(20)21/h3,5,7-8H,2,4,6H2,1H3,(H2,16,19).
What are the key properties of 5-methyl-2-[(5-nitrothiophen-2-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
5-methyl-2-[(5-nitrothiophen-2-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 349.44 g/mol, XLogP of 3.69, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[(5-nitrothiophen-2-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 23991357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).