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

C22H28N2O3S — CID 3569363

IUPAC6-tert-butyl-2-[(4-ethoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCCOc1ccc(C(=O)Nc2sc3c(c2C(N)=O)CCC(C(C)(C)C)C3)cc1
InChIInChI=1S/C22H28N2O3S/c1-5-27-15-9-6-13(7-10-15)20(26)24-21-18(19(23)25)16-11-8-14(22(2,3)4)12-17(16)28-21/h6-7,9-10,14H,5,8,11-12H2,1-4H3,(H2,23,25)(H,24,26)
InChIKeyHMVVQPIJHGBKGP-UHFFFAOYSA-N
MW400.54 g/mol
LogP4.65
Rot. Bonds5

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

6-tert-butyl-2-[(4-ethoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 3569363) has the molecular formula C22H28N2O3S and a molecular weight of 400.54 g/mol. Its IUPAC name is 6-tert-butyl-2-[(4-ethoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name6-tert-butyl-2-[(4-ethoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID3569363
Molecular FormulaC22H28N2O3S
Molecular Weight400.54 g/mol
Exact Mass400.18
IUPAC Name6-tert-butyl-2-[(4-ethoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCCOc1ccc(C(=O)Nc2sc3c(c2C(N)=O)CCC(C(C)(C)C)C3)cc1
InChIInChI=1S/C22H28N2O3S/c1-5-27-15-9-6-13(7-10-15)20(26)24-21-18(19(23)25)16-11-8-14(22(2,3)4)12-17(16)28-21/h6-7,9-10,14H,5,8,11-12H2,1-4H3,(H2,23,25)(H,24,26)
InChIKeyHMVVQPIJHGBKGP-UHFFFAOYSA-N
XLogP4.65
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.54
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6-tert-butyl-2-[(4-ethoxybenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 17109947
6-tert-butyl-2-[[4-(2-methylpropoxy)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3392365
(6S)-2-benzamido-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1221299
(6R)-6-tert-butyl-2-[(4-ethoxy-3-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 26019527
(6S)-6-tert-butyl-2-[[2-(4-methylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 124522917
2-[(4-tert-butylbenzoyl)amino]-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3311558
methyl 6-tert-butyl-2-[[4-(2-hydroxyethoxy)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 139391395
(6R)-6-tert-butyl-2-[(3-phenylmethoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 26019530
(6S)-2-benzamido-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1221271
6-tert-butyl-2-[(3-propan-2-yloxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 22776365
(6S)-6-tert-butyl-2-[[2-(4-cyclohexylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 26019539
ethyl 6-tert-butyl-2-(pyridine-4-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2898618

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-2-[(4-ethoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of 6-tert-butyl-2-[(4-ethoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 3569363) is 6-tert-butyl-2-[(4-ethoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 6-tert-butyl-2-[(4-ethoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for 6-tert-butyl-2-[(4-ethoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CCOc1ccc(C(=O)Nc2sc3c(c2C(N)=O)CCC(C(C)(C)C)C3)cc1.
What is the InChIKey of 6-tert-butyl-2-[(4-ethoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is HMVVQPIJHGBKGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O3S/c1-5-27-15-9-6-13(7-10-15)20(26)24-21-18(19(23)25)16-11-8-14(22(2,3)4)12-17(16)28-21/h6-7,9-10,14H,5,8,11-12H2,1-4H3,(H2,23,25)(H,24,26).
What are the key properties of 6-tert-butyl-2-[(4-ethoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
6-tert-butyl-2-[(4-ethoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 400.54 g/mol, XLogP of 4.65, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-2-[(4-ethoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 3569363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).