N-benzyl-2-[[3-nitro-4-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylphenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C34H26F3N5O3S2 — CID 126124724

IUPACN-benzyl-2-[[3-nitro-4-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylphenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESO=C(NCc1ccccc1)c1c(N=Cc2ccc(Sc3nc(-c4ccccc4)cc(C(F)(F)F)n3)c([N+](=O)[O-])c2)sc2c1CCCC2
InChIInChI=1S/C34H26F3N5O3S2/c35-34(36,37)29-18-25(23-11-5-2-6-12-23)40-33(41-29)47-28-16-15-22(17-26(28)42(44)45)20-39-32-30(24-13-7-8-14-27(24)46-32)31(43)38-19-21-9-3-1-4-10-21/h1-6,9-12,15-18,20H,7-8,13-14,19H2,(H,38,43)
InChIKeyZLGKBCYLEWBGQF-UHFFFAOYSA-N
MW673.74 g/mol
LogP8.84
Rot. Bonds9

About N-benzyl-2-[[3-nitro-4-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylphenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

N-benzyl-2-[[3-nitro-4-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylphenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 126124724) has the molecular formula C34H26F3N5O3S2 and a molecular weight of 673.74 g/mol. Its IUPAC name is N-benzyl-2-[[3-nitro-4-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylphenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound NameN-benzyl-2-[[3-nitro-4-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylphenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID126124724
Molecular FormulaC34H26F3N5O3S2
Molecular Weight673.74 g/mol
Exact Mass673.14
IUPAC NameN-benzyl-2-[[3-nitro-4-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylphenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESO=C(NCc1ccccc1)c1c(N=Cc2ccc(Sc3nc(-c4ccccc4)cc(C(F)(F)F)n3)c([N+](=O)[O-])c2)sc2c1CCCC2
InChIInChI=1S/C34H26F3N5O3S2/c35-34(36,37)29-18-25(23-11-5-2-6-12-23)40-33(41-29)47-28-16-15-22(17-26(28)42(44)45)20-39-32-30(24-13-7-8-14-27(24)46-32)31(43)38-19-21-9-3-1-4-10-21/h1-6,9-12,15-18,20H,7-8,13-14,19H2,(H,38,43)
InChIKeyZLGKBCYLEWBGQF-UHFFFAOYSA-N
XLogP8.84
TPSA110.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.74
LogP ≤ 58.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-benzyl-2-[(Z)-(4-methoxy-3-nitrophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 6247635
N-benzyl-2-[(E)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 22525432
2-(4-chlorophenoxy)-N-[(E)-[3-nitro-4-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylphenyl]methylideneamino]acetamide
CID 126126404
N-benzyl-2-[(Z)-[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 21207212
2-[[4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-3-nitrophenyl]methylideneamino]-N-(4-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 137173291
N-benzyl-2-[(Z)-[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 21207257
N-benzyl-2-[(E)-thiophen-2-ylmethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 6323641
N-[2-[4-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)iminomethyl]-2-nitrophenyl]sulfanylphenyl]acetamide
CID 126115988
N-benzyl-2-[(Z)-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 21207258
(6S)-6-tert-butyl-N-(4-chlorophenyl)-2-[[4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-nitrophenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 126167939
1-[4-(4,6-diphenylpyrimidin-2-yl)sulfanyl-3-nitrophenyl]-N-(4-methylphenyl)methanimine
CID 126123220
(6S)-6-tert-butyl-2-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 126125767

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[[3-nitro-4-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylphenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of N-benzyl-2-[[3-nitro-4-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylphenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 126124724) is N-benzyl-2-[[3-nitro-4-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylphenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for N-benzyl-2-[[3-nitro-4-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylphenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for N-benzyl-2-[[3-nitro-4-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylphenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is O=C(NCc1ccccc1)c1c(N=Cc2ccc(Sc3nc(-c4ccccc4)cc(C(F)(F)F)n3)c([N+](=O)[O-])c2)sc2c1CCCC2.
What is the InChIKey of N-benzyl-2-[[3-nitro-4-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylphenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is ZLGKBCYLEWBGQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H26F3N5O3S2/c35-34(36,37)29-18-25(23-11-5-2-6-12-23)40-33(41-29)47-28-16-15-22(17-26(28)42(44)45)20-39-32-30(24-13-7-8-14-27(24)46-32)31(43)38-19-21-9-3-1-4-10-21/h1-6,9-12,15-18,20H,7-8,13-14,19H2,(H,38,43).
What are the key properties of N-benzyl-2-[[3-nitro-4-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylphenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
N-benzyl-2-[[3-nitro-4-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylphenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 673.74 g/mol, XLogP of 8.84, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[[3-nitro-4-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylphenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 126124724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).