N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3,4-dimethylbenzamide

C19H20N2OS — CID 903093

IUPACN-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3,4-dimethylbenzamide
SMILESCc1ccc(C(=O)Nc2sc3c(c2C#N)CCCCC3)cc1C
InChIInChI=1S/C19H20N2OS/c1-12-8-9-14(10-13(12)2)18(22)21-19-16(11-20)15-6-4-3-5-7-17(15)23-19/h8-10H,3-7H2,1-2H3,(H,21,22)
InChIKeyOPAPAHQXAHOHQV-UHFFFAOYSA-N
MW324.45 g/mol
LogP4.76
Rot. Bonds2

About N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3,4-dimethylbenzamide

N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3,4-dimethylbenzamide (PubChem CID 903093) has the molecular formula C19H20N2OS and a molecular weight of 324.45 g/mol. Its IUPAC name is N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3,4-dimethylbenzamide.

Molecular Properties

Compound NameN-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3,4-dimethylbenzamide
PubChem CID903093
Molecular FormulaC19H20N2OS
Molecular Weight324.45 g/mol
Exact Mass324.13
IUPAC NameN-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3,4-dimethylbenzamide
SMILESCc1ccc(C(=O)Nc2sc3c(c2C#N)CCCCC3)cc1C
InChIInChI=1S/C19H20N2OS/c1-12-8-9-14(10-13(12)2)18(22)21-19-16(11-20)15-6-4-3-5-7-17(15)23-19/h8-10H,3-7H2,1-2H3,(H,21,22)
InChIKeyOPAPAHQXAHOHQV-UHFFFAOYSA-N
XLogP4.76
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.45
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3,4-dimethylbenzamide with MolForge

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Related Compounds

N-(3-cyano-4,5,6,7-tetrahydro-1-benzothien-2-yl)-2-fluorobenzamide
CID 766948
JNK inhibitor IX
CID 766949
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)benzamide
CID 755421
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-fluorobenzamide
CID 579429
N-(3-cyano-5-methyl-4-phenylthien-2-yl)-3-methylbenzamide
CID 1225299
N-(3-cyano-5-methyl-4-phenylthien-2-yl)cyclohexanecarboxamide
CID 1225338
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)benzamide
CID 792994
2-(Acetylamino)-4-(4-ethylphenyl)-5-methyl-3-thiophenecarboxamide
CID 887901
4-tert-butyl-N-[(3-cyano-4,5-dimethylthiophen-2-yl)carbamothioyl]benzamide
CID 1256216
N-(3-Cyano-4,5,6,7-tetrahydrobenzo(b)thien-2-yl)benzamide
CID 290221
N-[3-Cyano-4-methyl-5-(pyrrolidine-1-carbonyl)-thiophen-2-yl]-benzamide
CID 829077
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-methylbenzamide
CID 958963

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3,4-dimethylbenzamide?
The IUPAC name of N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3,4-dimethylbenzamide (CID 903093) is N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3,4-dimethylbenzamide.
What is the SMILES notation for N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3,4-dimethylbenzamide?
The canonical SMILES for N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3,4-dimethylbenzamide is Cc1ccc(C(=O)Nc2sc3c(c2C#N)CCCCC3)cc1C.
What is the InChIKey of N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3,4-dimethylbenzamide?
The InChIKey is OPAPAHQXAHOHQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2OS/c1-12-8-9-14(10-13(12)2)18(22)21-19-16(11-20)15-6-4-3-5-7-17(15)23-19/h8-10H,3-7H2,1-2H3,(H,21,22).
What are the key properties of N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3,4-dimethylbenzamide?
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3,4-dimethylbenzamide has a molecular weight of 324.45 g/mol, XLogP of 4.76, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3,4-dimethylbenzamide is sourced from PubChem (CID 903093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).