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

C21H25N3O4S — CID 4626141

IUPAC6-tert-butyl-2-[[2-(4-nitrophenyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCC(C)(C)C1CCc2c(sc(NC(=O)Cc3ccc([N+](=O)[O-])cc3)c2C(N)=O)C1
InChIInChI=1S/C21H25N3O4S/c1-21(2,3)13-6-9-15-16(11-13)29-20(18(15)19(22)26)23-17(25)10-12-4-7-14(8-5-12)24(27)28/h4-5,7-8,13H,6,9-11H2,1-3H3,(H2,22,26)(H,23,25)
InChIKeyKIUPCPIXFPYWGZ-UHFFFAOYSA-N
MW415.52 g/mol
LogP4.09
Rot. Bonds5

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

6-tert-butyl-2-[[2-(4-nitrophenyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 4626141) has the molecular formula C21H25N3O4S and a molecular weight of 415.52 g/mol. Its IUPAC name is 6-tert-butyl-2-[[2-(4-nitrophenyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name6-tert-butyl-2-[[2-(4-nitrophenyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID4626141
Molecular FormulaC21H25N3O4S
Molecular Weight415.52 g/mol
Exact Mass415.16
IUPAC Name6-tert-butyl-2-[[2-(4-nitrophenyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCC(C)(C)C1CCc2c(sc(NC(=O)Cc3ccc([N+](=O)[O-])cc3)c2C(N)=O)C1
InChIInChI=1S/C21H25N3O4S/c1-21(2,3)13-6-9-15-16(11-13)29-20(18(15)19(22)26)23-17(25)10-12-4-7-14(8-5-12)24(27)28/h4-5,7-8,13H,6,9-11H2,1-3H3,(H2,22,26)(H,23,25)
InChIKeyKIUPCPIXFPYWGZ-UHFFFAOYSA-N
XLogP4.09
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.52
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 6-tert-butyl-2-[[2-(4-nitrophenyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

(6R)-6-tert-butyl-2-[(2-chloro-5-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1008935
4-[(6-tert-butyl-3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxobutanoate
CID 3675339
(6S)-6-tert-butyl-2-[(2-cyanoacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 100804713
6-tert-butyl-2-[(2-chloroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 5014259
6-tert-butyl-2-(3-chloropropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4695051
6-tert-butyl-2-[[2-(2,4-dimethoxyphenyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 84563509
(6S)-6-tert-butyl-2-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 7025956
6-tert-butyl-2-(3-cyclopentylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3607675
(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
methyl N-[(6S)-6-tert-butyl-3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamate
CID 873759
(6R)-6-tert-butyl-2-[(4-methoxy-3-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2237183

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-2-[[2-(4-nitrophenyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of 6-tert-butyl-2-[[2-(4-nitrophenyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 4626141) is 6-tert-butyl-2-[[2-(4-nitrophenyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 6-tert-butyl-2-[[2-(4-nitrophenyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for 6-tert-butyl-2-[[2-(4-nitrophenyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CC(C)(C)C1CCc2c(sc(NC(=O)Cc3ccc([N+](=O)[O-])cc3)c2C(N)=O)C1.
What is the InChIKey of 6-tert-butyl-2-[[2-(4-nitrophenyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is KIUPCPIXFPYWGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4S/c1-21(2,3)13-6-9-15-16(11-13)29-20(18(15)19(22)26)23-17(25)10-12-4-7-14(8-5-12)24(27)28/h4-5,7-8,13H,6,9-11H2,1-3H3,(H2,22,26)(H,23,25).
What are the key properties of 6-tert-butyl-2-[[2-(4-nitrophenyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
6-tert-butyl-2-[[2-(4-nitrophenyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 415.52 g/mol, XLogP of 4.09, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-2-[[2-(4-nitrophenyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 4626141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).