N-[(E)-[1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-methylbenzenesulfonamide

C23H24N4O2S2 — CID 126002761

IUPACN-[(E)-[1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N/N=C/c2cc(C)n(-c3sc4c(c3C#N)CCCC4)c2C)cc1
InChIInChI=1S/C23H24N4O2S2/c1-15-8-10-19(11-9-15)31(28,29)26-25-14-18-12-16(2)27(17(18)3)23-21(13-24)20-6-4-5-7-22(20)30-23/h8-12,14,26H,4-7H2,1-3H3/b25-14+
InChIKeyOHJSGFHSZKOGLR-AFUMVMLFSA-N
MW452.61 g/mol
LogP4.53
Rot. Bonds5

About N-[(E)-[1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-methylbenzenesulfonamide

N-[(E)-[1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-methylbenzenesulfonamide (PubChem CID 126002761) has the molecular formula C23H24N4O2S2 and a molecular weight of 452.61 g/mol. Its IUPAC name is N-[(E)-[1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(E)-[1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-methylbenzenesulfonamide
PubChem CID126002761
Molecular FormulaC23H24N4O2S2
Molecular Weight452.61 g/mol
Exact Mass452.13
IUPAC NameN-[(E)-[1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N/N=C/c2cc(C)n(-c3sc4c(c3C#N)CCCC4)c2C)cc1
InChIInChI=1S/C23H24N4O2S2/c1-15-8-10-19(11-9-15)31(28,29)26-25-14-18-12-16(2)27(17(18)3)23-21(13-24)20-6-4-5-7-22(20)30-23/h8-12,14,26H,4-7H2,1-3H3/b25-14+
InChIKeyOHJSGFHSZKOGLR-AFUMVMLFSA-N
XLogP4.53
TPSA87.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.61
LogP ≤ 54.53
H-Bond Donors ≤ 51
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

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-[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
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-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 3927242
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-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 3336387
2-[3-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 126322163
2-[3-[(1,3-diethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 987597
(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-cyanoacetyl)hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 5126656
2-[3-[(E)-[1-(4-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 126180544

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(E)-[1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-methylbenzenesulfonamide (CID 126002761) is N-[(E)-[1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(E)-[1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(E)-[1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N/N=C/c2cc(C)n(-c3sc4c(c3C#N)CCCC4)c2C)cc1.
What is the InChIKey of N-[(E)-[1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-methylbenzenesulfonamide?
The InChIKey is OHJSGFHSZKOGLR-AFUMVMLFSA-N. The full InChI is InChI=1S/C23H24N4O2S2/c1-15-8-10-19(11-9-15)31(28,29)26-25-14-18-12-16(2)27(17(18)3)23-21(13-24)20-6-4-5-7-22(20)30-23/h8-12,14,26H,4-7H2,1-3H3/b25-14+.
What are the key properties of N-[(E)-[1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-methylbenzenesulfonamide?
N-[(E)-[1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-methylbenzenesulfonamide has a molecular weight of 452.61 g/mol, XLogP of 4.53, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-methylbenzenesulfonamide is sourced from PubChem (CID 126002761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).