5-tert-butyl-N-(3-hydroxy-4-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

C20H25NO3S — CID 166197781

IUPAC5-tert-butyl-N-(3-hydroxy-4-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESCOc1ccc(NC(=O)c2cc3c(s2)CCC(C(C)(C)C)C3)cc1O
InChIInChI=1S/C20H25NO3S/c1-20(2,3)13-5-8-17-12(9-13)10-18(25-17)19(23)21-14-6-7-16(24-4)15(22)11-14/h6-7,10-11,13,22H,5,8-9H2,1-4H3,(H,21,23)
InChIKeyIQOKKWCSIMRFTQ-UHFFFAOYSA-N
MW359.49 g/mol
LogP4.87
Rot. Bonds3

About 5-tert-butyl-N-(3-hydroxy-4-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

5-tert-butyl-N-(3-hydroxy-4-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (PubChem CID 166197781) has the molecular formula C20H25NO3S and a molecular weight of 359.49 g/mol. Its IUPAC name is 5-tert-butyl-N-(3-hydroxy-4-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name5-tert-butyl-N-(3-hydroxy-4-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
PubChem CID166197781
Molecular FormulaC20H25NO3S
Molecular Weight359.49 g/mol
Exact Mass359.16
IUPAC Name5-tert-butyl-N-(3-hydroxy-4-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESCOc1ccc(NC(=O)c2cc3c(s2)CCC(C(C)(C)C)C3)cc1O
InChIInChI=1S/C20H25NO3S/c1-20(2,3)13-5-8-17-12(9-13)10-18(25-17)19(23)21-14-6-7-16(24-4)15(22)11-14/h6-7,10-11,13,22H,5,8-9H2,1-4H3,(H,21,23)
InChIKeyIQOKKWCSIMRFTQ-UHFFFAOYSA-N
XLogP4.87
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.49
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-tert-butyl-N-[3-(dimethylcarbamoyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 42938402
(5R)-5-tert-butyl-N-(6-methylsulfonyl-3-pyridinyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 97070712
(5S)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
CID 2118131
N-[4-[[(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]sulfamoyl]phenyl]acetamide
CID 42998321
(5S)-5-tert-butyl-N-[(S)-cyano-(3,4,5-trimethoxyphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 52839292
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-(3,4-dimethoxyphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 1245255
5-tert-butyl-N-(3-methyl-2-pyridinyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 43016715
(5R)-5-tert-butyl-N-[2-methyl-4-(methylcarbamoyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 95275096
N-[3-methoxy-4-(2-oxopyrrolidin-1-yl)phenyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 42932636
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 5-tert-butyl-N-(3-hydroxy-4-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The IUPAC name of 5-tert-butyl-N-(3-hydroxy-4-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (CID 166197781) is 5-tert-butyl-N-(3-hydroxy-4-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 5-tert-butyl-N-(3-hydroxy-4-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The canonical SMILES for 5-tert-butyl-N-(3-hydroxy-4-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is COc1ccc(NC(=O)c2cc3c(s2)CCC(C(C)(C)C)C3)cc1O.
What is the InChIKey of 5-tert-butyl-N-(3-hydroxy-4-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The InChIKey is IQOKKWCSIMRFTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO3S/c1-20(2,3)13-5-8-17-12(9-13)10-18(25-17)19(23)21-14-6-7-16(24-4)15(22)11-14/h6-7,10-11,13,22H,5,8-9H2,1-4H3,(H,21,23).
What are the key properties of 5-tert-butyl-N-(3-hydroxy-4-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
5-tert-butyl-N-(3-hydroxy-4-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide has a molecular weight of 359.49 g/mol, XLogP of 4.87, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-N-(3-hydroxy-4-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 166197781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).