N-[(Z)-[1-(3-cyano-4,5-dimethylthiophen-2-yl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-hydroxy-2,2-diphenylacetamide

C28H26N4O2S — CID 5346476

IUPACN-[(Z)-[1-(3-cyano-4,5-dimethylthiophen-2-yl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-hydroxy-2,2-diphenylacetamide
SMILESCc1sc(-n2c(C)cc(/C=N\NC(=O)C(O)(c3ccccc3)c3ccccc3)c2C)c(C#N)c1C
InChIInChI=1S/C28H26N4O2S/c1-18-15-22(20(3)32(18)26-25(16-29)19(2)21(4)35-26)17-30-31-27(33)28(34,23-11-7-5-8-12-23)24-13-9-6-10-14-24/h5-15,17,34H,1-4H3,(H,31,33)/b30-17-
InChIKeyUGPJTQVTDRVDCR-LQNQUEJISA-N
MW482.61 g/mol
LogP5.03
Rot. Bonds6

About N-[(Z)-[1-(3-cyano-4,5-dimethylthiophen-2-yl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-hydroxy-2,2-diphenylacetamide

N-[(Z)-[1-(3-cyano-4,5-dimethylthiophen-2-yl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-hydroxy-2,2-diphenylacetamide (PubChem CID 5346476) has the molecular formula C28H26N4O2S and a molecular weight of 482.61 g/mol. Its IUPAC name is N-[(Z)-[1-(3-cyano-4,5-dimethylthiophen-2-yl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-hydroxy-2,2-diphenylacetamide.

Molecular Properties

Compound NameN-[(Z)-[1-(3-cyano-4,5-dimethylthiophen-2-yl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-hydroxy-2,2-diphenylacetamide
PubChem CID5346476
Molecular FormulaC28H26N4O2S
Molecular Weight482.61 g/mol
Exact Mass482.18
IUPAC NameN-[(Z)-[1-(3-cyano-4,5-dimethylthiophen-2-yl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-hydroxy-2,2-diphenylacetamide
SMILESCc1sc(-n2c(C)cc(/C=N\NC(=O)C(O)(c3ccccc3)c3ccccc3)c2C)c(C#N)c1C
InChIInChI=1S/C28H26N4O2S/c1-18-15-22(20(3)32(18)26-25(16-29)19(2)21(4)35-26)17-30-31-27(33)28(34,23-11-7-5-8-12-23)24-13-9-6-10-14-24/h5-15,17,34H,1-4H3,(H,31,33)/b30-17-
InChIKeyUGPJTQVTDRVDCR-LQNQUEJISA-N
XLogP5.03
TPSA90.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.61
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[[1-(3-cyano-4,5-dimethylthiophen-2-yl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzoic acid
CID 1277785
4-cyano-N-[[1-(3-cyano-4,5-dimethylthiophen-2-yl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-fluorobenzamide
CID 4234264
2-hydroxy-N-[(Z)-[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2,2-diphenylacetamide
CID 5452947
ethyl 2-[3-[(E)-[(2-hydroxy-2,2-diphenylacetyl)hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5344623
phenyl 2-acetylsulfanyl-3-[1-(3-cyano-4,5-dimethylthiophen-2-yl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 126614911
2-[3-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]-2,5-dimethylpyrrol-1-yl]-4,5-dimethylthiophene-3-carbonitrile
CID 3719560
2-[2,5-dimethyl-3-[(E)-(phenylhydrazinylidene)methyl]pyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 126001187
N-[(E)-[1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-(2,5-dimethylpyrrol-1-yl)benzamide
CID 126005630
2-hydroxy-N-[(Z)-(2-hydroxy-4-methylphenyl)methylideneamino]-2,2-diphenylacetamide
CID 136713953
2-hydroxy-N-[(2-hydroxy-5-methylphenyl)methylideneamino]-2,2-diphenylacetamide
CID 3317398
2-hydroxy-N-[(E)-(2-hydroxy-3-methylphenyl)methylideneamino]-2,2-diphenylacetamide
CID 135533066
ethyl 2-[3-[[(4-cyano-2-fluorobenzoyl)hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4,5-dimethylthiophene-3-carboxylate
CID 4681573

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[1-(3-cyano-4,5-dimethylthiophen-2-yl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-hydroxy-2,2-diphenylacetamide?
The IUPAC name of N-[(Z)-[1-(3-cyano-4,5-dimethylthiophen-2-yl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-hydroxy-2,2-diphenylacetamide (CID 5346476) is N-[(Z)-[1-(3-cyano-4,5-dimethylthiophen-2-yl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-hydroxy-2,2-diphenylacetamide.
What is the SMILES notation for N-[(Z)-[1-(3-cyano-4,5-dimethylthiophen-2-yl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-hydroxy-2,2-diphenylacetamide?
The canonical SMILES for N-[(Z)-[1-(3-cyano-4,5-dimethylthiophen-2-yl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-hydroxy-2,2-diphenylacetamide is Cc1sc(-n2c(C)cc(/C=N\NC(=O)C(O)(c3ccccc3)c3ccccc3)c2C)c(C#N)c1C.
What is the InChIKey of N-[(Z)-[1-(3-cyano-4,5-dimethylthiophen-2-yl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-hydroxy-2,2-diphenylacetamide?
The InChIKey is UGPJTQVTDRVDCR-LQNQUEJISA-N. The full InChI is InChI=1S/C28H26N4O2S/c1-18-15-22(20(3)32(18)26-25(16-29)19(2)21(4)35-26)17-30-31-27(33)28(34,23-11-7-5-8-12-23)24-13-9-6-10-14-24/h5-15,17,34H,1-4H3,(H,31,33)/b30-17-.
What are the key properties of N-[(Z)-[1-(3-cyano-4,5-dimethylthiophen-2-yl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-hydroxy-2,2-diphenylacetamide?
N-[(Z)-[1-(3-cyano-4,5-dimethylthiophen-2-yl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-hydroxy-2,2-diphenylacetamide has a molecular weight of 482.61 g/mol, XLogP of 5.03, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[1-(3-cyano-4,5-dimethylthiophen-2-yl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-hydroxy-2,2-diphenylacetamide is sourced from PubChem (CID 5346476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).