4-cyano-N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-fluorobenzamide

C18H14FN3OS — CID 26012833

IUPAC4-cyano-N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-fluorobenzamide
SMILESC[C@@H]1CCc2c(sc(NC(=O)c3ccc(C#N)cc3F)c2C#N)C1
InChIInChI=1S/C18H14FN3OS/c1-10-2-4-12-14(9-21)18(24-16(12)6-10)22-17(23)13-5-3-11(8-20)7-15(13)19/h3,5,7,10H,2,4,6H2,1H3,(H,22,23)/t10-/m1/s1
InChIKeyHIZGJNRGDPLYEE-SNVBAGLBSA-N
MW339.40 g/mol
LogP4.01
Rot. Bonds2

About 4-cyano-N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-fluorobenzamide

4-cyano-N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-fluorobenzamide (PubChem CID 26012833) has the molecular formula C18H14FN3OS and a molecular weight of 339.40 g/mol. Its IUPAC name is 4-cyano-N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-fluorobenzamide.

Molecular Properties

Compound Name4-cyano-N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-fluorobenzamide
PubChem CID26012833
Molecular FormulaC18H14FN3OS
Molecular Weight339.40 g/mol
Exact Mass339.08
IUPAC Name4-cyano-N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-fluorobenzamide
SMILESC[C@@H]1CCc2c(sc(NC(=O)c3ccc(C#N)cc3F)c2C#N)C1
InChIInChI=1S/C18H14FN3OS/c1-10-2-4-12-14(9-21)18(24-16(12)6-10)22-17(23)13-5-3-11(8-20)7-15(13)19/h3,5,7,10H,2,4,6H2,1H3,(H,22,23)/t10-/m1/s1
InChIKeyHIZGJNRGDPLYEE-SNVBAGLBSA-N
XLogP4.01
TPSA76.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-cyano-N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-fluorobenzamide 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

(6S)-2-[(4-cyano-2-fluorobenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 7342449
2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]benzoic acid
CID 856250
2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]benzoate
CID 6951830
N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methylsulfanylbenzamide
CID 7266954
N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3,5-dimethylbenzamide
CID 969406
N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3,5-dimethylbenzamide
CID 969405
N-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]-2-fluorobenzamide
CID 40640722
N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-methoxynaphthalene-2-carboxamide
CID 7321141
N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-ethylsulfanylbenzamide
CID 7578441
N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3,5-dimethoxybenzamide
CID 3461726
N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(trifluoromethyl)benzamide
CID 2321006
3-chloro-N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methylbenzamide
CID 960928

Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-fluorobenzamide?
The IUPAC name of 4-cyano-N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-fluorobenzamide (CID 26012833) is 4-cyano-N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-fluorobenzamide.
What is the SMILES notation for 4-cyano-N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-fluorobenzamide?
The canonical SMILES for 4-cyano-N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-fluorobenzamide is C[C@@H]1CCc2c(sc(NC(=O)c3ccc(C#N)cc3F)c2C#N)C1.
What is the InChIKey of 4-cyano-N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-fluorobenzamide?
The InChIKey is HIZGJNRGDPLYEE-SNVBAGLBSA-N. The full InChI is InChI=1S/C18H14FN3OS/c1-10-2-4-12-14(9-21)18(24-16(12)6-10)22-17(23)13-5-3-11(8-20)7-15(13)19/h3,5,7,10H,2,4,6H2,1H3,(H,22,23)/t10-/m1/s1.
What are the key properties of 4-cyano-N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-fluorobenzamide?
4-cyano-N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-fluorobenzamide has a molecular weight of 339.40 g/mol, XLogP of 4.01, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-fluorobenzamide is sourced from PubChem (CID 26012833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).