N-(2,3-dimethylphenyl)-2-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylideneamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide

C34H35N3O5S — CID 126022535

IUPACN-(2,3-dimethylphenyl)-2-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylideneamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide
SMILESCOc1cc(C=Nc2sc3c(c2C(=O)Nc2cccc(C)c2C)CCCCCC3)c([N+](=O)[O-])cc1OCc1ccccc1
InChIInChI=1S/C34H35N3O5S/c1-22-12-11-16-27(23(22)2)36-33(38)32-26-15-9-4-5-10-17-31(26)43-34(32)35-20-25-18-29(41-3)30(19-28(25)37(39)40)42-21-24-13-7-6-8-14-24/h6-8,11-14,16,18-20H,4-5,9-10,15,17,21H2,1-3H3,(H,36,38)
InChIKeyPVRMXUMEQCPHAC-UHFFFAOYSA-N
MW597.74 g/mol
LogP8.52
Rot. Bonds9

About N-(2,3-dimethylphenyl)-2-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylideneamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide

N-(2,3-dimethylphenyl)-2-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylideneamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide (PubChem CID 126022535) has the molecular formula C34H35N3O5S and a molecular weight of 597.74 g/mol. Its IUPAC name is N-(2,3-dimethylphenyl)-2-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylideneamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide.

Molecular Properties

Compound NameN-(2,3-dimethylphenyl)-2-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylideneamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide
PubChem CID126022535
Molecular FormulaC34H35N3O5S
Molecular Weight597.74 g/mol
Exact Mass597.23
IUPAC NameN-(2,3-dimethylphenyl)-2-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylideneamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide
SMILESCOc1cc(C=Nc2sc3c(c2C(=O)Nc2cccc(C)c2C)CCCCCC3)c([N+](=O)[O-])cc1OCc1ccccc1
InChIInChI=1S/C34H35N3O5S/c1-22-12-11-16-27(23(22)2)36-33(38)32-26-15-9-4-5-10-17-31(26)43-34(32)35-20-25-18-29(41-3)30(19-28(25)37(39)40)42-21-24-13-7-6-8-14-24/h6-8,11-14,16,18-20H,4-5,9-10,15,17,21H2,1-3H3,(H,36,38)
InChIKeyPVRMXUMEQCPHAC-UHFFFAOYSA-N
XLogP8.52
TPSA103.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.74
LogP ≤ 58.52
H-Bond Donors ≤ 51
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

ethyl 2-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 126209374
N-(2,3-dimethylphenyl)-2-[(4-nitrophenyl)methylideneamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide
CID 126017145
N-(2,3-dimethylphenyl)-2-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide
CID 126020769
N-benzyl-2-[(Z)-(4-methoxy-3-nitrophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 6247635
ethyl 2-[[2-[5-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4030998
3-acetamido-N-[(Z)-(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylideneamino]benzamide
CID 6039924
(E)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(5-methoxy-2-nitro-4-phenylmethoxyphenyl)prop-2-enamide
CID 21382613
2-[(5-bromofuran-2-yl)methylideneamino]-N-(2,3-dimethylphenyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide
CID 23903834
2-[(5-benzyl-2-hydroxy-3-nitrophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 173211941
2-[(4-methoxy-2-nitro-5-phenylmethoxyphenyl)methylideneamino]guanidine
CID 168591750
2-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-ethoxyphenyl]methylideneamino]-N-(2-methylphenyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide
CID 126016811
N-(2-ethoxyphenyl)-2-[(2-ethoxyphenyl)methylideneamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 3784388

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dimethylphenyl)-2-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylideneamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide?
The IUPAC name of N-(2,3-dimethylphenyl)-2-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylideneamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide (CID 126022535) is N-(2,3-dimethylphenyl)-2-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylideneamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide.
What is the SMILES notation for N-(2,3-dimethylphenyl)-2-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylideneamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide?
The canonical SMILES for N-(2,3-dimethylphenyl)-2-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylideneamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide is COc1cc(C=Nc2sc3c(c2C(=O)Nc2cccc(C)c2C)CCCCCC3)c([N+](=O)[O-])cc1OCc1ccccc1.
What is the InChIKey of N-(2,3-dimethylphenyl)-2-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylideneamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide?
The InChIKey is PVRMXUMEQCPHAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35N3O5S/c1-22-12-11-16-27(23(22)2)36-33(38)32-26-15-9-4-5-10-17-31(26)43-34(32)35-20-25-18-29(41-3)30(19-28(25)37(39)40)42-21-24-13-7-6-8-14-24/h6-8,11-14,16,18-20H,4-5,9-10,15,17,21H2,1-3H3,(H,36,38).
What are the key properties of N-(2,3-dimethylphenyl)-2-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylideneamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide?
N-(2,3-dimethylphenyl)-2-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylideneamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide has a molecular weight of 597.74 g/mol, XLogP of 8.52, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dimethylphenyl)-2-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylideneamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide is sourced from PubChem (CID 126022535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).