(5R)-5-tert-butyl-N-(6-methylsulfonyl-3-pyridinyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

C19H24N2O3S2 — CID 97070712

IUPAC(5R)-5-tert-butyl-N-(6-methylsulfonyl-3-pyridinyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESCC(C)(C)[C@@H]1CCc2sc(C(=O)Nc3ccc(S(C)(=O)=O)nc3)cc2C1
InChIInChI=1S/C19H24N2O3S2/c1-19(2,3)13-5-7-15-12(9-13)10-16(25-15)18(22)21-14-6-8-17(20-11-14)26(4,23)24/h6,8,10-11,13H,5,7,9H2,1-4H3,(H,21,22)/t13-/m1/s1
InChIKeyALZWBACUBDUGNT-CYBMUJFWSA-N
MW392.55 g/mol
LogP3.95
Rot. Bonds3

About (5R)-5-tert-butyl-N-(6-methylsulfonyl-3-pyridinyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

(5R)-5-tert-butyl-N-(6-methylsulfonyl-3-pyridinyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (PubChem CID 97070712) has the molecular formula C19H24N2O3S2 and a molecular weight of 392.55 g/mol. Its IUPAC name is (5R)-5-tert-butyl-N-(6-methylsulfonyl-3-pyridinyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name(5R)-5-tert-butyl-N-(6-methylsulfonyl-3-pyridinyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
PubChem CID97070712
Molecular FormulaC19H24N2O3S2
Molecular Weight392.55 g/mol
Exact Mass392.12
IUPAC Name(5R)-5-tert-butyl-N-(6-methylsulfonyl-3-pyridinyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESCC(C)(C)[C@@H]1CCc2sc(C(=O)Nc3ccc(S(C)(=O)=O)nc3)cc2C1
InChIInChI=1S/C19H24N2O3S2/c1-19(2,3)13-5-7-15-12(9-13)10-16(25-15)18(22)21-14-6-8-17(20-11-14)26(4,23)24/h6,8,10-11,13H,5,7,9H2,1-4H3,(H,21,22)/t13-/m1/s1
InChIKeyALZWBACUBDUGNT-CYBMUJFWSA-N
XLogP3.95
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.55
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (5R)-5-tert-butyl-N-(6-methylsulfonyl-3-pyridinyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide with MolForge

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Related Compounds

5-tert-butyl-N-(3-hydroxy-4-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 166197781
N-[4-[[(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]sulfamoyl]phenyl]acetamide
CID 42998321
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-[3-(dimethylcarbamoyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 42938402
N-(6-amino-3-pyridinyl)-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide
CID 11847861
5-tert-butyl-N'-(2-chloroacetyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
CID 4961630
(5R)-N-(4-tert-butylphenyl)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 7914040
N'-[(5R)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]-1-methylpyrazole-4-carbohydrazide
CID 9426782
(5R)-5-tert-butyl-N-[2-methyl-4-(methylcarbamoyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 95275096
5-tert-butyl-N-(4-methylcyclohexyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 3493825
5-tert-butyl-N-(thian-4-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 60614914

Frequently Asked Questions

What is the IUPAC name of (5R)-5-tert-butyl-N-(6-methylsulfonyl-3-pyridinyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The IUPAC name of (5R)-5-tert-butyl-N-(6-methylsulfonyl-3-pyridinyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (CID 97070712) is (5R)-5-tert-butyl-N-(6-methylsulfonyl-3-pyridinyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for (5R)-5-tert-butyl-N-(6-methylsulfonyl-3-pyridinyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The canonical SMILES for (5R)-5-tert-butyl-N-(6-methylsulfonyl-3-pyridinyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is CC(C)(C)[C@@H]1CCc2sc(C(=O)Nc3ccc(S(C)(=O)=O)nc3)cc2C1.
What is the InChIKey of (5R)-5-tert-butyl-N-(6-methylsulfonyl-3-pyridinyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The InChIKey is ALZWBACUBDUGNT-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H24N2O3S2/c1-19(2,3)13-5-7-15-12(9-13)10-16(25-15)18(22)21-14-6-8-17(20-11-14)26(4,23)24/h6,8,10-11,13H,5,7,9H2,1-4H3,(H,21,22)/t13-/m1/s1.
What are the key properties of (5R)-5-tert-butyl-N-(6-methylsulfonyl-3-pyridinyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
(5R)-5-tert-butyl-N-(6-methylsulfonyl-3-pyridinyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide has a molecular weight of 392.55 g/mol, XLogP of 3.95, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-tert-butyl-N-(6-methylsulfonyl-3-pyridinyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 97070712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).