4-[(6-tert-butyl-3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxobutanoate

C17H23N2O4S- — CID 3675339

IUPAC4-[(6-tert-butyl-3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxobutanoate
SMILESCC(C)(C)C1CCc2c(sc(NC(=O)CCC(=O)[O-])c2C(N)=O)C1
InChIInChI=1S/C17H24N2O4S/c1-17(2,3)9-4-5-10-11(8-9)24-16(14(10)15(18)23)19-12(20)6-7-13(21)22/h9H,4-8H2,1-3H3,(H2,18,23)(H,19,20)(H,21,22)/p-1
InChIKeyWQRIMHPJBNLIPB-UHFFFAOYSA-M
MW351.45 g/mol
LogP1.47
Rot. Bonds5

About 4-[(6-tert-butyl-3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxobutanoate

4-[(6-tert-butyl-3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxobutanoate (PubChem CID 3675339) has the molecular formula C17H23N2O4S- and a molecular weight of 351.45 g/mol. Its IUPAC name is 4-[(6-tert-butyl-3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxobutanoate.

Molecular Properties

Compound Name4-[(6-tert-butyl-3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxobutanoate
PubChem CID3675339
Molecular FormulaC17H23N2O4S-
Molecular Weight351.45 g/mol
Exact Mass351.14
IUPAC Name4-[(6-tert-butyl-3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxobutanoate
SMILESCC(C)(C)C1CCc2c(sc(NC(=O)CCC(=O)[O-])c2C(N)=O)C1
InChIInChI=1S/C17H24N2O4S/c1-17(2,3)9-4-5-10-11(8-9)24-16(14(10)15(18)23)19-12(20)6-7-13(21)22/h9H,4-8H2,1-3H3,(H2,18,23)(H,19,20)(H,21,22)/p-1
InChIKeyWQRIMHPJBNLIPB-UHFFFAOYSA-M
XLogP1.47
TPSA112.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

6-tert-butyl-2-(3-chloropropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4695051
6-tert-butyl-2-(3-cyclopentylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3607675
6-tert-butyl-2-[(2-chloroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 5014259
4-[(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxobutanoate
CID 3678738
(6S)-6-tert-butyl-2-[(2-cyanoacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 100804713
ethyl 6-tert-butyl-2-[[4-[(6-tert-butyl-3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxobutanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4643298
methyl N-[(6S)-6-tert-butyl-3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamate
CID 873759
6-tert-butyl-2-[[2-(4-nitrophenyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4626141
(6R)-2-[3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoylamino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 51608392
6-tert-butyl-2-[(2,2,2-trichloroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 5154373
2-(3-chloropropanoylamino)-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4156399
ethyl (6S)-6-tert-butyl-2-[(4-ethoxy-4-oxobutanoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 92757843

Frequently Asked Questions

What is the IUPAC name of 4-[(6-tert-butyl-3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxobutanoate?
The IUPAC name of 4-[(6-tert-butyl-3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxobutanoate (CID 3675339) is 4-[(6-tert-butyl-3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxobutanoate.
What is the SMILES notation for 4-[(6-tert-butyl-3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxobutanoate?
The canonical SMILES for 4-[(6-tert-butyl-3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxobutanoate is CC(C)(C)C1CCc2c(sc(NC(=O)CCC(=O)[O-])c2C(N)=O)C1.
What is the InChIKey of 4-[(6-tert-butyl-3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxobutanoate?
The InChIKey is WQRIMHPJBNLIPB-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H24N2O4S/c1-17(2,3)9-4-5-10-11(8-9)24-16(14(10)15(18)23)19-12(20)6-7-13(21)22/h9H,4-8H2,1-3H3,(H2,18,23)(H,19,20)(H,21,22)/p-1.
What are the key properties of 4-[(6-tert-butyl-3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxobutanoate?
4-[(6-tert-butyl-3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxobutanoate has a molecular weight of 351.45 g/mol, XLogP of 1.47, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-tert-butyl-3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxobutanoate is sourced from PubChem (CID 3675339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).