2-[2,5-dimethyl-3-[(E)-(phenylhydrazinylidene)methyl]pyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

C22H22N4S — CID 126001187

IUPAC2-[2,5-dimethyl-3-[(E)-(phenylhydrazinylidene)methyl]pyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
SMILESCc1cc(/C=N/Nc2ccccc2)c(C)n1-c1sc2c(c1C#N)CCCC2
InChIInChI=1S/C22H22N4S/c1-15-12-17(14-24-25-18-8-4-3-5-9-18)16(2)26(15)22-20(13-23)19-10-6-7-11-21(19)27-22/h3-5,8-9,12,14,25H,6-7,10-11H2,1-2H3/b24-14+
InChIKeyGRLNJPLTVLVQKH-ZVHZXABRSA-N
MW374.51 g/mol
LogP5.35
Rot. Bonds4

About 2-[2,5-dimethyl-3-[(E)-(phenylhydrazinylidene)methyl]pyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

2-[2,5-dimethyl-3-[(E)-(phenylhydrazinylidene)methyl]pyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile (PubChem CID 126001187) has the molecular formula C22H22N4S and a molecular weight of 374.51 g/mol. Its IUPAC name is 2-[2,5-dimethyl-3-[(E)-(phenylhydrazinylidene)methyl]pyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile.

Molecular Properties

Compound Name2-[2,5-dimethyl-3-[(E)-(phenylhydrazinylidene)methyl]pyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
PubChem CID126001187
Molecular FormulaC22H22N4S
Molecular Weight374.51 g/mol
Exact Mass374.16
IUPAC Name2-[2,5-dimethyl-3-[(E)-(phenylhydrazinylidene)methyl]pyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
SMILESCc1cc(/C=N/Nc2ccccc2)c(C)n1-c1sc2c(c1C#N)CCCC2
InChIInChI=1S/C22H22N4S/c1-15-12-17(14-24-25-18-8-4-3-5-9-18)16(2)26(15)22-20(13-23)19-10-6-7-11-21(19)27-22/h3-5,8-9,12,14,25H,6-7,10-11H2,1-2H3/b24-14+
InChIKeyGRLNJPLTVLVQKH-ZVHZXABRSA-N
XLogP5.35
TPSA53.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.51
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

N-[(E)-[1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-methylbenzenesulfonamide
CID 126002761
2-[2,5-dimethyl-3-[(Z)-[[5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]pyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 126076972
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
(E)-N-benzyl-2-cyano-3-[1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide
CID 1354776
2-[3-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 3927242
4-[(E)-1-cyano-2-[1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2,5-dimethylpyrrol-3-yl]ethenyl]benzoic acid
CID 2234708
2-[3-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 4543482
2-[2,5-dimethyl-3-[(phenylcarbamoylhydrazinylidene)methyl]pyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 3961758
2-[3-[(Z)-2-cyano-3-oxo-3-(4-phenylpiperazin-1-yl)prop-1-enyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 7092746
2-[3-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 126314768
benzyl N-[(2R)-1-[(2Z)-2-[[1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2,5-dimethylpyrrol-3-yl]methylidene]hydrazinyl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate
CID 126001365
2-[3-[(E)-(1-ethyl-2-oxoindol-3-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 126199327

Frequently Asked Questions

What is the IUPAC name of 2-[2,5-dimethyl-3-[(E)-(phenylhydrazinylidene)methyl]pyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
The IUPAC name of 2-[2,5-dimethyl-3-[(E)-(phenylhydrazinylidene)methyl]pyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile (CID 126001187) is 2-[2,5-dimethyl-3-[(E)-(phenylhydrazinylidene)methyl]pyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile.
What is the SMILES notation for 2-[2,5-dimethyl-3-[(E)-(phenylhydrazinylidene)methyl]pyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
The canonical SMILES for 2-[2,5-dimethyl-3-[(E)-(phenylhydrazinylidene)methyl]pyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile is Cc1cc(/C=N/Nc2ccccc2)c(C)n1-c1sc2c(c1C#N)CCCC2.
What is the InChIKey of 2-[2,5-dimethyl-3-[(E)-(phenylhydrazinylidene)methyl]pyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
The InChIKey is GRLNJPLTVLVQKH-ZVHZXABRSA-N. The full InChI is InChI=1S/C22H22N4S/c1-15-12-17(14-24-25-18-8-4-3-5-9-18)16(2)26(15)22-20(13-23)19-10-6-7-11-21(19)27-22/h3-5,8-9,12,14,25H,6-7,10-11H2,1-2H3/b24-14+.
What are the key properties of 2-[2,5-dimethyl-3-[(E)-(phenylhydrazinylidene)methyl]pyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
2-[2,5-dimethyl-3-[(E)-(phenylhydrazinylidene)methyl]pyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile has a molecular weight of 374.51 g/mol, XLogP of 5.35, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,5-dimethyl-3-[(E)-(phenylhydrazinylidene)methyl]pyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 126001187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).