5-tert-butyl-N-[3-(dimethylcarbamoyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

C22H28N2O2S — CID 42938402

IUPAC5-tert-butyl-N-[3-(dimethylcarbamoyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESCN(C)C(=O)c1cccc(NC(=O)c2cc3c(s2)CCC(C(C)(C)C)C3)c1
InChIInChI=1S/C22H28N2O2S/c1-22(2,3)16-9-10-18-15(11-16)13-19(27-18)20(25)23-17-8-6-7-14(12-17)21(26)24(4)5/h6-8,12-13,16H,9-11H2,1-5H3,(H,23,25)
InChIKeyYQDLCDSFKRJGCS-UHFFFAOYSA-N
MW384.55 g/mol
LogP4.85
Rot. Bonds3

About 5-tert-butyl-N-[3-(dimethylcarbamoyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

5-tert-butyl-N-[3-(dimethylcarbamoyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (PubChem CID 42938402) has the molecular formula C22H28N2O2S and a molecular weight of 384.55 g/mol. Its IUPAC name is 5-tert-butyl-N-[3-(dimethylcarbamoyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name5-tert-butyl-N-[3-(dimethylcarbamoyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
PubChem CID42938402
Molecular FormulaC22H28N2O2S
Molecular Weight384.55 g/mol
Exact Mass384.19
IUPAC Name5-tert-butyl-N-[3-(dimethylcarbamoyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESCN(C)C(=O)c1cccc(NC(=O)c2cc3c(s2)CCC(C(C)(C)C)C3)c1
InChIInChI=1S/C22H28N2O2S/c1-22(2,3)16-9-10-18-15(11-16)13-19(27-18)20(25)23-17-8-6-7-14(12-17)21(26)24(4)5/h6-8,12-13,16H,9-11H2,1-5H3,(H,23,25)
InChIKeyYQDLCDSFKRJGCS-UHFFFAOYSA-N
XLogP4.85
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.55
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3-(dimethylcarbamoyl)phenyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
CID 32626824
5-tert-butyl-N-(3-hydroxy-4-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 166197781
N,N-dimethyl-4-[[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]pyridine-2-carboxamide
CID 95320788
(5S)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
CID 2118131
(5R)-N-(4-tert-butylphenyl)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 7914040
5-tert-butyl-N-(3-methyl-2-pyridinyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 43016715
(5R)-5-tert-butyl-N-(6-methylsulfonyl-3-pyridinyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 97070712
N-[3-[methyl(phenyl)carbamoyl]phenyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 167834049
5-tert-butyl-N-(thian-4-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 60614914
(5R)-5-tert-butyl-N-[2-methyl-4-(methylcarbamoyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 95275096
N'-(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)furan-2-carbohydrazide
CID 42997982
5-tert-butyl-N'-(2-chloroacetyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
CID 4961630

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-N-[3-(dimethylcarbamoyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The IUPAC name of 5-tert-butyl-N-[3-(dimethylcarbamoyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (CID 42938402) is 5-tert-butyl-N-[3-(dimethylcarbamoyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 5-tert-butyl-N-[3-(dimethylcarbamoyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The canonical SMILES for 5-tert-butyl-N-[3-(dimethylcarbamoyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is CN(C)C(=O)c1cccc(NC(=O)c2cc3c(s2)CCC(C(C)(C)C)C3)c1.
What is the InChIKey of 5-tert-butyl-N-[3-(dimethylcarbamoyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The InChIKey is YQDLCDSFKRJGCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O2S/c1-22(2,3)16-9-10-18-15(11-16)13-19(27-18)20(25)23-17-8-6-7-14(12-17)21(26)24(4)5/h6-8,12-13,16H,9-11H2,1-5H3,(H,23,25).
What are the key properties of 5-tert-butyl-N-[3-(dimethylcarbamoyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
5-tert-butyl-N-[3-(dimethylcarbamoyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide has a molecular weight of 384.55 g/mol, XLogP of 4.85, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-N-[3-(dimethylcarbamoyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 42938402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).