6-tert-butyl-2-[(2-chloroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C15H21ClN2O2S — CID 5014259

IUPAC6-tert-butyl-2-[(2-chloroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCC(C)(C)C1CCc2c(sc(NC(=O)CCl)c2C(N)=O)C1
InChIInChI=1S/C15H21ClN2O2S/c1-15(2,3)8-4-5-9-10(6-8)21-14(12(9)13(17)20)18-11(19)7-16/h8H,4-7H2,1-3H3,(H2,17,20)(H,18,19)
InChIKeyFZKXCISDXTZGHZ-UHFFFAOYSA-N
MW328.87 g/mol
LogP3.18
Rot. Bonds3

About 6-tert-butyl-2-[(2-chloroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

6-tert-butyl-2-[(2-chloroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 5014259) has the molecular formula C15H21ClN2O2S and a molecular weight of 328.87 g/mol. Its IUPAC name is 6-tert-butyl-2-[(2-chloroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name6-tert-butyl-2-[(2-chloroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID5014259
Molecular FormulaC15H21ClN2O2S
Molecular Weight328.87 g/mol
Exact Mass328.10
IUPAC Name6-tert-butyl-2-[(2-chloroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCC(C)(C)C1CCc2c(sc(NC(=O)CCl)c2C(N)=O)C1
InChIInChI=1S/C15H21ClN2O2S/c1-15(2,3)8-4-5-9-10(6-8)21-14(12(9)13(17)20)18-11(19)7-16/h8H,4-7H2,1-3H3,(H2,17,20)(H,18,19)
InChIKeyFZKXCISDXTZGHZ-UHFFFAOYSA-N
XLogP3.18
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.87
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-tert-butyl-2-(3-chloropropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4695051
ethyl 6-tert-butyl-2-[(2-chloroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3862680
(6S)-6-tert-butyl-2-[(2-cyanoacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 100804713
4-[(6-tert-butyl-3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxobutanoate
CID 3675339
6-tert-butyl-2-[(2,2,2-trichloroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 5154373
6-tert-butyl-2-(3-cyclopentylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3607675
(6S)-2-[(2-chloroacetyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1133103
methyl N-[(6S)-6-tert-butyl-3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamate
CID 873759
2-(3-chloropropanoylamino)-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4156399
(6R)-6-tert-butyl-2-[(2-chloroacetyl)amino]-N-(4-chlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 126123743
(6S)-2-benzamido-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1221299
(6S)-6-tert-butyl-2-[[2-(4-methylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 124522917

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-2-[(2-chloroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of 6-tert-butyl-2-[(2-chloroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 5014259) is 6-tert-butyl-2-[(2-chloroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 6-tert-butyl-2-[(2-chloroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for 6-tert-butyl-2-[(2-chloroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CC(C)(C)C1CCc2c(sc(NC(=O)CCl)c2C(N)=O)C1.
What is the InChIKey of 6-tert-butyl-2-[(2-chloroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is FZKXCISDXTZGHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2O2S/c1-15(2,3)8-4-5-9-10(6-8)21-14(12(9)13(17)20)18-11(19)7-16/h8H,4-7H2,1-3H3,(H2,17,20)(H,18,19).
What are the key properties of 6-tert-butyl-2-[(2-chloroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
6-tert-butyl-2-[(2-chloroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 328.87 g/mol, XLogP of 3.18, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-2-[(2-chloroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 5014259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).