[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 3,3-dimethylbutanoate

C17H24N2O4S — CID 7950749

IUPAC[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 3,3-dimethylbutanoate
SMILESCC(C)(C)CC(=O)OCC(=O)Nc1sc2c(c1C(N)=O)CCCC2
InChIInChI=1S/C17H24N2O4S/c1-17(2,3)8-13(21)23-9-12(20)19-16-14(15(18)22)10-6-4-5-7-11(10)24-16/h4-9H2,1-3H3,(H2,18,22)(H,19,20)
InChIKeyHMUIAARXSWYVTE-UHFFFAOYSA-N
MW352.46 g/mol
LogP2.64
Rot. Bonds5

About [2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 3,3-dimethylbutanoate

[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 3,3-dimethylbutanoate (PubChem CID 7950749) has the molecular formula C17H24N2O4S and a molecular weight of 352.46 g/mol. Its IUPAC name is [2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 3,3-dimethylbutanoate.

Molecular Properties

Compound Name[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 3,3-dimethylbutanoate
PubChem CID7950749
Molecular FormulaC17H24N2O4S
Molecular Weight352.46 g/mol
Exact Mass352.15
IUPAC Name[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 3,3-dimethylbutanoate
SMILESCC(C)(C)CC(=O)OCC(=O)Nc1sc2c(c1C(N)=O)CCCC2
InChIInChI=1S/C17H24N2O4S/c1-17(2,3)8-13(21)23-9-12(20)19-16-14(15(18)22)10-6-4-5-7-11(10)24-16/h4-9H2,1-3H3,(H2,18,22)(H,19,20)
InChIKeyHMUIAARXSWYVTE-UHFFFAOYSA-N
XLogP2.64
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 3,3-dimethylbutanoate with MolForge

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Related Compounds

[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-phenylacetate
CID 2411733
[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate
CID 8020945
[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 3,5-dimethylbenzoate
CID 2443460
[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 2100426
[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-(2,6-dichlorophenyl)acetate
CID 2409664
[2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-[(4-methylphenyl)methylsulfanyl]acetate
CID 7773178
N,N'-bis(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pentanediamide
CID 4123677
2-(3-methylbutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 741163
[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 8524858
2-(3-bromopropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 154375155
2-[[2-[4-(2-methylbutan-2-yl)phenoxy]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 17093222
[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoate
CID 31657011

Frequently Asked Questions

What is the IUPAC name of [2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 3,3-dimethylbutanoate?
The IUPAC name of [2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 3,3-dimethylbutanoate (CID 7950749) is [2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 3,3-dimethylbutanoate.
What is the SMILES notation for [2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 3,3-dimethylbutanoate?
The canonical SMILES for [2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 3,3-dimethylbutanoate is CC(C)(C)CC(=O)OCC(=O)Nc1sc2c(c1C(N)=O)CCCC2.
What is the InChIKey of [2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 3,3-dimethylbutanoate?
The InChIKey is HMUIAARXSWYVTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O4S/c1-17(2,3)8-13(21)23-9-12(20)19-16-14(15(18)22)10-6-4-5-7-11(10)24-16/h4-9H2,1-3H3,(H2,18,22)(H,19,20).
What are the key properties of [2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 3,3-dimethylbutanoate?
[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 3,3-dimethylbutanoate has a molecular weight of 352.46 g/mol, XLogP of 2.64, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 3,3-dimethylbutanoate is sourced from PubChem (CID 7950749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).