(6R)-N-(2,6-dimethylphenyl)-2-[(2-fluorophenyl)methylideneamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C25H25FN2OS — CID 7280492

IUPAC(6R)-N-(2,6-dimethylphenyl)-2-[(2-fluorophenyl)methylideneamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCc1cccc(C)c1NC(=O)c1c(N=Cc2ccccc2F)sc2c1CC[C@@H](C)C2
InChIInChI=1S/C25H25FN2OS/c1-15-11-12-19-21(13-15)30-25(27-14-18-9-4-5-10-20(18)26)22(19)24(29)28-23-16(2)7-6-8-17(23)3/h4-10,14-15H,11-13H2,1-3H3,(H,28,29)/t15-/m1/s1
InChIKeyKCJONXCMOFHBSK-OAHLLOKOSA-N
MW420.55 g/mol
LogP6.63
Rot. Bonds4

About (6R)-N-(2,6-dimethylphenyl)-2-[(2-fluorophenyl)methylideneamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

(6R)-N-(2,6-dimethylphenyl)-2-[(2-fluorophenyl)methylideneamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 7280492) has the molecular formula C25H25FN2OS and a molecular weight of 420.55 g/mol. Its IUPAC name is (6R)-N-(2,6-dimethylphenyl)-2-[(2-fluorophenyl)methylideneamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name(6R)-N-(2,6-dimethylphenyl)-2-[(2-fluorophenyl)methylideneamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID7280492
Molecular FormulaC25H25FN2OS
Molecular Weight420.55 g/mol
Exact Mass420.17
IUPAC Name(6R)-N-(2,6-dimethylphenyl)-2-[(2-fluorophenyl)methylideneamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCc1cccc(C)c1NC(=O)c1c(N=Cc2ccccc2F)sc2c1CC[C@@H](C)C2
InChIInChI=1S/C25H25FN2OS/c1-15-11-12-19-21(13-15)30-25(27-14-18-9-4-5-10-20(18)26)22(19)24(29)28-23-16(2)7-6-8-17(23)3/h4-10,14-15H,11-13H2,1-3H3,(H,28,29)/t15-/m1/s1
InChIKeyKCJONXCMOFHBSK-OAHLLOKOSA-N
XLogP6.63
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.55
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(6S)-2-[(4-chlorophenyl)methylideneamino]-6-methyl-N-(2-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 27525870
N-(2,6-dimethylphenyl)-2-[(4-fluorobenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2936219
N-[3-[(2,6-dimethylphenyl)carbamoyl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide
CID 2936764
(6R)-2-[(2-fluorobenzoyl)amino]-6-methyl-N-(2-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1367067
ethyl 4-[[(6R)-2-[(3-fluorophenyl)methylideneamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]benzoate
CID 26874894
(6R)-6-tert-butyl-2-[(2-chlorophenyl)methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 126093256
2-[(E)-1H-indol-3-ylmethylideneamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 135606701
2-acetamido-6-methyl-N-(2-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4027172
(6S)-6-tert-butyl-2-[(2-methoxyphenyl)methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 126092999
(6R)-2-[(2-fluorobenzoyl)amino]-6-methyl-N-(3-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1367002
2-[(2-hydroxyphenyl)methylideneamino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 135671749
methyl 2-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 135749282

Frequently Asked Questions

What is the IUPAC name of (6R)-N-(2,6-dimethylphenyl)-2-[(2-fluorophenyl)methylideneamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of (6R)-N-(2,6-dimethylphenyl)-2-[(2-fluorophenyl)methylideneamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 7280492) is (6R)-N-(2,6-dimethylphenyl)-2-[(2-fluorophenyl)methylideneamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for (6R)-N-(2,6-dimethylphenyl)-2-[(2-fluorophenyl)methylideneamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for (6R)-N-(2,6-dimethylphenyl)-2-[(2-fluorophenyl)methylideneamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is Cc1cccc(C)c1NC(=O)c1c(N=Cc2ccccc2F)sc2c1CC[C@@H](C)C2.
What is the InChIKey of (6R)-N-(2,6-dimethylphenyl)-2-[(2-fluorophenyl)methylideneamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is KCJONXCMOFHBSK-OAHLLOKOSA-N. The full InChI is InChI=1S/C25H25FN2OS/c1-15-11-12-19-21(13-15)30-25(27-14-18-9-4-5-10-20(18)26)22(19)24(29)28-23-16(2)7-6-8-17(23)3/h4-10,14-15H,11-13H2,1-3H3,(H,28,29)/t15-/m1/s1.
What are the key properties of (6R)-N-(2,6-dimethylphenyl)-2-[(2-fluorophenyl)methylideneamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
(6R)-N-(2,6-dimethylphenyl)-2-[(2-fluorophenyl)methylideneamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 420.55 g/mol, XLogP of 6.63, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-N-(2,6-dimethylphenyl)-2-[(2-fluorophenyl)methylideneamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 7280492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).