N-[(2-nitrophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

C16H15N3O3S — CID 2663634

IUPACN-[(2-nitrophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESO=C(NN=Cc1ccccc1[N+](=O)[O-])c1cc2c(s1)CCCC2
InChIInChI=1S/C16H15N3O3S/c20-16(15-9-11-5-2-4-8-14(11)23-15)18-17-10-12-6-1-3-7-13(12)19(21)22/h1,3,6-7,9-10H,2,4-5,8H2,(H,18,20)
InChIKeyGLTYZWCKYWTTRB-UHFFFAOYSA-N
MW329.38 g/mol
LogP3.30
Rot. Bonds4

About N-[(2-nitrophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

N-[(2-nitrophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (PubChem CID 2663634) has the molecular formula C16H15N3O3S and a molecular weight of 329.38 g/mol. Its IUPAC name is N-[(2-nitrophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(2-nitrophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
PubChem CID2663634
Molecular FormulaC16H15N3O3S
Molecular Weight329.38 g/mol
Exact Mass329.08
IUPAC NameN-[(2-nitrophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESO=C(NN=Cc1ccccc1[N+](=O)[O-])c1cc2c(s1)CCCC2
InChIInChI=1S/C16H15N3O3S/c20-16(15-9-11-5-2-4-8-14(11)23-15)18-17-10-12-6-1-3-7-13(12)19(21)22/h1,3,6-7,9-10H,2,4-5,8H2,(H,18,20)
InChIKeyGLTYZWCKYWTTRB-UHFFFAOYSA-N
XLogP3.30
TPSA84.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 9462592
N-[(Z)-benzylideneamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 9462390
N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 135684098
N-[(Z)-(3-methylphenyl)methylideneamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 9462599
N-[(E)-(2-nitrophenyl)methylideneamino]naphthalene-2-carboxamide
CID 6872935
[(2-nitrophenyl)methylideneamino](13C)urea
CID 57370038
[(E)-[2-[oxido(oxo)(15N)(15N)azaniumyl]phenyl](113C)methylideneamino]urea
CID 155903854
N-[(Z)-(4-bromo-2-fluorophenyl)methylideneamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 9462294
1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-(2-nitrophenyl)ethanone
CID 61055673
3-iodo-N-[(E)-(2-nitrophenyl)methylideneamino]benzamide
CID 5332346
N-[(2-hydroxy-3-nitrophenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
CID 4310910
3-hydroxy-N-[(E)-(2-nitrophenyl)methylideneamino]naphthalene-2-carboxamide
CID 6870532

Frequently Asked Questions

What is the IUPAC name of N-[(2-nitrophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[(2-nitrophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (CID 2663634) is N-[(2-nitrophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[(2-nitrophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[(2-nitrophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is O=C(NN=Cc1ccccc1[N+](=O)[O-])c1cc2c(s1)CCCC2.
What is the InChIKey of N-[(2-nitrophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The InChIKey is GLTYZWCKYWTTRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O3S/c20-16(15-9-11-5-2-4-8-14(11)23-15)18-17-10-12-6-1-3-7-13(12)19(21)22/h1,3,6-7,9-10H,2,4-5,8H2,(H,18,20).
What are the key properties of N-[(2-nitrophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
N-[(2-nitrophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide has a molecular weight of 329.38 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-nitrophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 2663634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).