(5R)-5-tert-butyl-N-[2-methyl-4-(methylcarbamoyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

C22H28N2O2S — CID 95275096

IUPAC(5R)-5-tert-butyl-N-[2-methyl-4-(methylcarbamoyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESCNC(=O)c1ccc(NC(=O)c2cc3c(s2)CC[C@@H](C(C)(C)C)C3)c(C)c1
InChIInChI=1S/C22H28N2O2S/c1-13-10-14(20(25)23-5)6-8-17(13)24-21(26)19-12-15-11-16(22(2,3)4)7-9-18(15)27-19/h6,8,10,12,16H,7,9,11H2,1-5H3,(H,23,25)(H,24,26)/t16-/m1/s1
InChIKeyCJJZCJSNXZOREM-MRXNPFEDSA-N
MW384.55 g/mol
LogP4.82
Rot. Bonds3

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

(5R)-5-tert-butyl-N-[2-methyl-4-(methylcarbamoyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (PubChem CID 95275096) has the molecular formula C22H28N2O2S and a molecular weight of 384.55 g/mol. Its IUPAC name is (5R)-5-tert-butyl-N-[2-methyl-4-(methylcarbamoyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name(5R)-5-tert-butyl-N-[2-methyl-4-(methylcarbamoyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
PubChem CID95275096
Molecular FormulaC22H28N2O2S
Molecular Weight384.55 g/mol
Exact Mass384.19
IUPAC Name(5R)-5-tert-butyl-N-[2-methyl-4-(methylcarbamoyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESCNC(=O)c1ccc(NC(=O)c2cc3c(s2)CC[C@@H](C(C)(C)C)C3)c(C)c1
InChIInChI=1S/C22H28N2O2S/c1-13-10-14(20(25)23-5)6-8-17(13)24-21(26)19-12-15-11-16(22(2,3)4)7-9-18(15)27-19/h6,8,10,12,16H,7,9,11H2,1-5H3,(H,23,25)(H,24,26)/t16-/m1/s1
InChIKeyCJJZCJSNXZOREM-MRXNPFEDSA-N
XLogP4.82
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.55
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (5R)-5-tert-butyl-N-[2-methyl-4-(methylcarbamoyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide with MolForge

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Related Compounds

5-tert-butyl-N-(3-methyl-2-pyridinyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 43016715
(5S)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
CID 2118131
5-tert-butyl-N-(thian-4-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 60614914
5-tert-butyl-N-[3-(dimethylcarbamoyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 42938402
5-tert-butyl-N'-(2-chloroacetyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
CID 4961630
5-tert-butyl-N-(3-hydroxy-4-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 166197781
5-tert-butyl-N-(4-methylcyclohexyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 3493825
N'-(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)furan-2-carbohydrazide
CID 42997982
(5R)-5-tert-butyl-N-(6-methylsulfonyl-3-pyridinyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 97070712
N'-[(5R)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]-1-methylpyrazole-4-carbohydrazide
CID 9426782
N-[4-[[(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]sulfamoyl]phenyl]acetamide
CID 42998321
(5R)-5-tert-butyl-N'-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
CID 9426780

Frequently Asked Questions

What is the IUPAC name of (5R)-5-tert-butyl-N-[2-methyl-4-(methylcarbamoyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The IUPAC name of (5R)-5-tert-butyl-N-[2-methyl-4-(methylcarbamoyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (CID 95275096) is (5R)-5-tert-butyl-N-[2-methyl-4-(methylcarbamoyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for (5R)-5-tert-butyl-N-[2-methyl-4-(methylcarbamoyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The canonical SMILES for (5R)-5-tert-butyl-N-[2-methyl-4-(methylcarbamoyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is CNC(=O)c1ccc(NC(=O)c2cc3c(s2)CC[C@@H](C(C)(C)C)C3)c(C)c1.
What is the InChIKey of (5R)-5-tert-butyl-N-[2-methyl-4-(methylcarbamoyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The InChIKey is CJJZCJSNXZOREM-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H28N2O2S/c1-13-10-14(20(25)23-5)6-8-17(13)24-21(26)19-12-15-11-16(22(2,3)4)7-9-18(15)27-19/h6,8,10,12,16H,7,9,11H2,1-5H3,(H,23,25)(H,24,26)/t16-/m1/s1.
What are the key properties of (5R)-5-tert-butyl-N-[2-methyl-4-(methylcarbamoyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
(5R)-5-tert-butyl-N-[2-methyl-4-(methylcarbamoyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide has a molecular weight of 384.55 g/mol, XLogP of 4.82, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-tert-butyl-N-[2-methyl-4-(methylcarbamoyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 95275096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).