5-tert-butyl-N-(thian-4-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

C18H27NOS2 — CID 60614914

IUPAC5-tert-butyl-N-(thian-4-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESCC(C)(C)C1CCc2sc(C(=O)NC3CCSCC3)cc2C1
InChIInChI=1S/C18H27NOS2/c1-18(2,3)13-4-5-15-12(10-13)11-16(22-15)17(20)19-14-6-8-21-9-7-14/h11,13-14H,4-10H2,1-3H3,(H,19,20)
InChIKeySMKRMCMXZABHIO-UHFFFAOYSA-N
MW337.55 g/mol
LogP4.52
Rot. Bonds2

About 5-tert-butyl-N-(thian-4-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

5-tert-butyl-N-(thian-4-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (PubChem CID 60614914) has the molecular formula C18H27NOS2 and a molecular weight of 337.55 g/mol. Its IUPAC name is 5-tert-butyl-N-(thian-4-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name5-tert-butyl-N-(thian-4-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
PubChem CID60614914
Molecular FormulaC18H27NOS2
Molecular Weight337.55 g/mol
Exact Mass337.15
IUPAC Name5-tert-butyl-N-(thian-4-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESCC(C)(C)C1CCc2sc(C(=O)NC3CCSCC3)cc2C1
InChIInChI=1S/C18H27NOS2/c1-18(2,3)13-4-5-15-12(10-13)11-16(22-15)17(20)19-14-6-8-21-9-7-14/h11,13-14H,4-10H2,1-3H3,(H,19,20)
InChIKeySMKRMCMXZABHIO-UHFFFAOYSA-N
XLogP4.52
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.55
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-tert-butyl-N-(4-methylcyclohexyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 3493825
(5S)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
CID 2118131
5-tert-butyl-N'-(2-chloroacetyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
CID 4961630
N-[1-(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperidin-4-yl]-5-methylthiophene-2-carboxamide
CID 60607349
[2-(cyclopropylamino)-2-oxoethyl] (5R)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7652361
N'-(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)furan-2-carbohydrazide
CID 42997982
5-tert-butyl-N-[1-[2-(2-methoxyphenyl)acetyl]piperidin-4-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 60609191
N'-[(5R)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]-1-methylpyrazole-4-carbohydrazide
CID 9426782
N-[(2S)-1-[2-[(5R)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]hydrazinyl]-1-oxopropan-2-yl]-2,2-dimethylpropanamide
CID 30689405
N'-[(5S)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]-4-methylthiadiazole-5-carbohydrazide
CID 9089543
5-tert-butyl-N-[3-(dimethylcarbamoyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 42938402
(5R)-5-tert-butyl-N-[2-methyl-4-(methylcarbamoyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 95275096

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-N-(thian-4-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The IUPAC name of 5-tert-butyl-N-(thian-4-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (CID 60614914) is 5-tert-butyl-N-(thian-4-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 5-tert-butyl-N-(thian-4-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The canonical SMILES for 5-tert-butyl-N-(thian-4-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is CC(C)(C)C1CCc2sc(C(=O)NC3CCSCC3)cc2C1.
What is the InChIKey of 5-tert-butyl-N-(thian-4-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The InChIKey is SMKRMCMXZABHIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NOS2/c1-18(2,3)13-4-5-15-12(10-13)11-16(22-15)17(20)19-14-6-8-21-9-7-14/h11,13-14H,4-10H2,1-3H3,(H,19,20).
What are the key properties of 5-tert-butyl-N-(thian-4-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
5-tert-butyl-N-(thian-4-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide has a molecular weight of 337.55 g/mol, XLogP of 4.52, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-N-(thian-4-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 60614914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).