N-(5-hydroxypentyl)-2-[(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C22H34N2O3S — CID 68904162

IUPACN-(5-hydroxypentyl)-2-[(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCC1(C)C(C(=O)Nc2sc3c(c2C(=O)NCCCCCO)CCCC3)C1(C)C
InChIInChI=1S/C22H34N2O3S/c1-21(2)17(22(21,3)4)19(27)24-20-16(14-10-6-7-11-15(14)28-20)18(26)23-12-8-5-9-13-25/h17,25H,5-13H2,1-4H3,(H,23,26)(H,24,27)
InChIKeyWGRHSGYSIWLQGD-UHFFFAOYSA-N
MW406.59 g/mol
LogP4.14
Rot. Bonds8

About N-(5-hydroxypentyl)-2-[(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

N-(5-hydroxypentyl)-2-[(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 68904162) has the molecular formula C22H34N2O3S and a molecular weight of 406.59 g/mol. Its IUPAC name is N-(5-hydroxypentyl)-2-[(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound NameN-(5-hydroxypentyl)-2-[(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID68904162
Molecular FormulaC22H34N2O3S
Molecular Weight406.59 g/mol
Exact Mass406.23
IUPAC NameN-(5-hydroxypentyl)-2-[(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCC1(C)C(C(=O)Nc2sc3c(c2C(=O)NCCCCCO)CCCC3)C1(C)C
InChIInChI=1S/C22H34N2O3S/c1-21(2)17(22(21,3)4)19(27)24-20-16(14-10-6-7-11-15(14)28-20)18(26)23-12-8-5-9-13-25/h17,25H,5-13H2,1-4H3,(H,23,26)(H,24,27)
InChIKeyWGRHSGYSIWLQGD-UHFFFAOYSA-N
XLogP4.14
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.59
LogP ≤ 54.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-butyl-2-[(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 68904040
N-(3-hydroxypropyl)-2-[(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxamide
CID 68910178
N-methyl-2-[(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 68909831
2-[(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 68906817
N-(3-methoxypropyl)-2-[(2-methylcyclopropanecarbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 78802000
N-butyl-2-(2-methylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 146284176
2-(3,3-dimethylbutanoylamino)-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 55370916
2-N-[3-(pentylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]cyclohexane-1,2-dicarboxamide
CID 167066271
N-[3-(3-methoxypropylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]oxane-4-carboxamide
CID 31967351
N-[3-(3-methoxypropylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 55371008
N-(2-aminoethyl)-2-(propanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 39162779
dimethyl-[3-[[2-[(2-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]propyl]azanium
CID 2220322

Frequently Asked Questions

What is the IUPAC name of N-(5-hydroxypentyl)-2-[(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of N-(5-hydroxypentyl)-2-[(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 68904162) is N-(5-hydroxypentyl)-2-[(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for N-(5-hydroxypentyl)-2-[(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for N-(5-hydroxypentyl)-2-[(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CC1(C)C(C(=O)Nc2sc3c(c2C(=O)NCCCCCO)CCCC3)C1(C)C.
What is the InChIKey of N-(5-hydroxypentyl)-2-[(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is WGRHSGYSIWLQGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N2O3S/c1-21(2)17(22(21,3)4)19(27)24-20-16(14-10-6-7-11-15(14)28-20)18(26)23-12-8-5-9-13-25/h17,25H,5-13H2,1-4H3,(H,23,26)(H,24,27).
What are the key properties of N-(5-hydroxypentyl)-2-[(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
N-(5-hydroxypentyl)-2-[(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 406.59 g/mol, XLogP of 4.14, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-hydroxypentyl)-2-[(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 68904162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).