N-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamothioyl]-4-(dimethylsulfamoyl)benzamide

C18H18N4O3S3 — CID 2422538

IUPACN-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamothioyl]-4-(dimethylsulfamoyl)benzamide
SMILESCN(C)S(=O)(=O)c1ccc(C(=O)NC(=S)Nc2sc3c(c2C#N)CCC3)cc1
InChIInChI=1S/C18H18N4O3S3/c1-22(2)28(24,25)12-8-6-11(7-9-12)16(23)20-18(26)21-17-14(10-19)13-4-3-5-15(13)27-17/h6-9H,3-5H2,1-2H3,(H2,20,21,23,26)
InChIKeyOAAXVOJKADJMFM-UHFFFAOYSA-N
MW434.57 g/mol
LogP2.49
Rot. Bonds4

About N-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamothioyl]-4-(dimethylsulfamoyl)benzamide

N-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamothioyl]-4-(dimethylsulfamoyl)benzamide (PubChem CID 2422538) has the molecular formula C18H18N4O3S3 and a molecular weight of 434.57 g/mol. Its IUPAC name is N-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamothioyl]-4-(dimethylsulfamoyl)benzamide.

Molecular Properties

Compound NameN-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamothioyl]-4-(dimethylsulfamoyl)benzamide
PubChem CID2422538
Molecular FormulaC18H18N4O3S3
Molecular Weight434.57 g/mol
Exact Mass434.05
IUPAC NameN-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamothioyl]-4-(dimethylsulfamoyl)benzamide
SMILESCN(C)S(=O)(=O)c1ccc(C(=O)NC(=S)Nc2sc3c(c2C#N)CCC3)cc1
InChIInChI=1S/C18H18N4O3S3/c1-22(2)28(24,25)12-8-6-11(7-9-12)16(23)20-18(26)21-17-14(10-19)13-4-3-5-15(13)27-17/h6-9H,3-5H2,1-2H3,(H2,20,21,23,26)
InChIKeyOAAXVOJKADJMFM-UHFFFAOYSA-N
XLogP2.49
TPSA102.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.57
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze N-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamothioyl]-4-(dimethylsulfamoyl)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-bromo-N-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamothioyl]benzamide
CID 54791460
N-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamothioyl]-4-phenylbenzamide
CID 4955468
N-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamothioyl]-4-(2-methoxyethoxy)benzamide
CID 17353875
4-[bis(2-methylpropyl)sulfamoyl]-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)benzamide
CID 3584634
N-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]-4-hexoxybenzamide
CID 4933944
1-N,4-N-bis(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzene-1,4-dicarboxamide
CID 2452546
N-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)carbamothioyl]-1-methylpyrazole-3-carboxamide
CID 1105452
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-4-methoxybenzamide
CID 775351
N-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]-2-methoxybenzamide
CID 4778900
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-4-[cyclohexyl(ethyl)sulfamoyl]benzamide
CID 41149342
4-amino-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)benzamide
CID 61116925
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide
CID 4134387

Frequently Asked Questions

What is the IUPAC name of N-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamothioyl]-4-(dimethylsulfamoyl)benzamide?
The IUPAC name of N-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamothioyl]-4-(dimethylsulfamoyl)benzamide (CID 2422538) is N-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamothioyl]-4-(dimethylsulfamoyl)benzamide.
What is the SMILES notation for N-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamothioyl]-4-(dimethylsulfamoyl)benzamide?
The canonical SMILES for N-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamothioyl]-4-(dimethylsulfamoyl)benzamide is CN(C)S(=O)(=O)c1ccc(C(=O)NC(=S)Nc2sc3c(c2C#N)CCC3)cc1.
What is the InChIKey of N-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamothioyl]-4-(dimethylsulfamoyl)benzamide?
The InChIKey is OAAXVOJKADJMFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O3S3/c1-22(2)28(24,25)12-8-6-11(7-9-12)16(23)20-18(26)21-17-14(10-19)13-4-3-5-15(13)27-17/h6-9H,3-5H2,1-2H3,(H2,20,21,23,26).
What are the key properties of N-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamothioyl]-4-(dimethylsulfamoyl)benzamide?
N-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamothioyl]-4-(dimethylsulfamoyl)benzamide has a molecular weight of 434.57 g/mol, XLogP of 2.49, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamothioyl]-4-(dimethylsulfamoyl)benzamide is sourced from PubChem (CID 2422538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).