(6E)-2-[(4-tert-butylbenzoyl)amino]-6-hydroxyimino-5,7-dihydro-4H-1-benzothiophene-3-carboxamide

C20H23N3O3S — CID 169409064

IUPAC(6E)-2-[(4-tert-butylbenzoyl)amino]-6-hydroxyimino-5,7-dihydro-4H-1-benzothiophene-3-carboxamide
SMILESCC(C)(C)c1ccc(C(=O)Nc2sc3c(c2C(N)=O)CC/C(=N\O)C3)cc1
InChIInChI=1S/C20H23N3O3S/c1-20(2,3)12-6-4-11(5-7-12)18(25)22-19-16(17(21)24)14-9-8-13(23-26)10-15(14)27-19/h4-7,26H,8-10H2,1-3H3,(H2,21,24)(H,22,25)/b23-13+
InChIKeyRHVYAHZEIMHLRF-YDZHTSKRSA-N
MW385.49 g/mol
LogP3.72
Rot. Bonds3

About (6E)-2-[(4-tert-butylbenzoyl)amino]-6-hydroxyimino-5,7-dihydro-4H-1-benzothiophene-3-carboxamide

(6E)-2-[(4-tert-butylbenzoyl)amino]-6-hydroxyimino-5,7-dihydro-4H-1-benzothiophene-3-carboxamide (PubChem CID 169409064) has the molecular formula C20H23N3O3S and a molecular weight of 385.49 g/mol. Its IUPAC name is (6E)-2-[(4-tert-butylbenzoyl)amino]-6-hydroxyimino-5,7-dihydro-4H-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name(6E)-2-[(4-tert-butylbenzoyl)amino]-6-hydroxyimino-5,7-dihydro-4H-1-benzothiophene-3-carboxamide
PubChem CID169409064
Molecular FormulaC20H23N3O3S
Molecular Weight385.49 g/mol
Exact Mass385.15
IUPAC Name(6E)-2-[(4-tert-butylbenzoyl)amino]-6-hydroxyimino-5,7-dihydro-4H-1-benzothiophene-3-carboxamide
SMILESCC(C)(C)c1ccc(C(=O)Nc2sc3c(c2C(N)=O)CC/C(=N\O)C3)cc1
InChIInChI=1S/C20H23N3O3S/c1-20(2,3)12-6-4-11(5-7-12)18(25)22-19-16(17(21)24)14-9-8-13(23-26)10-15(14)27-19/h4-7,26H,8-10H2,1-3H3,(H2,21,24)(H,22,25)/b23-13+
InChIKeyRHVYAHZEIMHLRF-YDZHTSKRSA-N
XLogP3.72
TPSA104.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 53.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(6E)-2-(cyclopropanecarbonylamino)-6-hydroxyimino-5,7-dihydro-4H-1-benzothiophene-3-carboxamide
CID 87837050
2-[(4-tert-butylbenzoyl)amino]-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3311558
6-benzyl-2-[(4-tert-butylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide;hydrochloride
CID 16798239
2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 673603
2-[(4-iodobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4511414
6-acetyl-2-[(4-acetylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
CID 3388169
(6S)-2-benzamido-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1221299
ethyl 2-[(4-tert-butylbenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 4152330
(6S)-2-[(4-chlorobenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 897131
2-[(4-hydroxybenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4115298
2-[(4-fluorobenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3783108
2-[(4-fluorobenzoyl)amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
CID 4120098

Frequently Asked Questions

What is the IUPAC name of (6E)-2-[(4-tert-butylbenzoyl)amino]-6-hydroxyimino-5,7-dihydro-4H-1-benzothiophene-3-carboxamide?
The IUPAC name of (6E)-2-[(4-tert-butylbenzoyl)amino]-6-hydroxyimino-5,7-dihydro-4H-1-benzothiophene-3-carboxamide (CID 169409064) is (6E)-2-[(4-tert-butylbenzoyl)amino]-6-hydroxyimino-5,7-dihydro-4H-1-benzothiophene-3-carboxamide.
What is the SMILES notation for (6E)-2-[(4-tert-butylbenzoyl)amino]-6-hydroxyimino-5,7-dihydro-4H-1-benzothiophene-3-carboxamide?
The canonical SMILES for (6E)-2-[(4-tert-butylbenzoyl)amino]-6-hydroxyimino-5,7-dihydro-4H-1-benzothiophene-3-carboxamide is CC(C)(C)c1ccc(C(=O)Nc2sc3c(c2C(N)=O)CC/C(=N\O)C3)cc1.
What is the InChIKey of (6E)-2-[(4-tert-butylbenzoyl)amino]-6-hydroxyimino-5,7-dihydro-4H-1-benzothiophene-3-carboxamide?
The InChIKey is RHVYAHZEIMHLRF-YDZHTSKRSA-N. The full InChI is InChI=1S/C20H23N3O3S/c1-20(2,3)12-6-4-11(5-7-12)18(25)22-19-16(17(21)24)14-9-8-13(23-26)10-15(14)27-19/h4-7,26H,8-10H2,1-3H3,(H2,21,24)(H,22,25)/b23-13+.
What are the key properties of (6E)-2-[(4-tert-butylbenzoyl)amino]-6-hydroxyimino-5,7-dihydro-4H-1-benzothiophene-3-carboxamide?
(6E)-2-[(4-tert-butylbenzoyl)amino]-6-hydroxyimino-5,7-dihydro-4H-1-benzothiophene-3-carboxamide has a molecular weight of 385.49 g/mol, XLogP of 3.72, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6E)-2-[(4-tert-butylbenzoyl)amino]-6-hydroxyimino-5,7-dihydro-4H-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 169409064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).