2-[[2-(2-chloro-4,6-dimethylanilino)-2-oxoethylidene]amino]oxy-N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide

C22H23ClN4O3S — CID 129449231

IUPAC2-[[2-(2-chloro-4,6-dimethylanilino)-2-oxoethylidene]amino]oxy-N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide
SMILESCc1cc(C)c(NC(=O)C=NOCC(=O)Nc2sc3c(c2C#N)CC[C@@H](C)C3)c(Cl)c1
InChIInChI=1S/C22H23ClN4O3S/c1-12-4-5-15-16(9-24)22(31-18(15)8-12)27-20(29)11-30-25-10-19(28)26-21-14(3)6-13(2)7-17(21)23/h6-7,10,12H,4-5,8,11H2,1-3H3,(H,26,28)(H,27,29)/t12-/m1/s1
InChIKeyKKHURGUVDJCCST-GFCCVEGCSA-N
MW458.97 g/mol
LogP4.59
Rot. Bonds6

About 2-[[2-(2-chloro-4,6-dimethylanilino)-2-oxoethylidene]amino]oxy-N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide

2-[[2-(2-chloro-4,6-dimethylanilino)-2-oxoethylidene]amino]oxy-N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide (PubChem CID 129449231) has the molecular formula C22H23ClN4O3S and a molecular weight of 458.97 g/mol. Its IUPAC name is 2-[[2-(2-chloro-4,6-dimethylanilino)-2-oxoethylidene]amino]oxy-N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide.

Molecular Properties

Compound Name2-[[2-(2-chloro-4,6-dimethylanilino)-2-oxoethylidene]amino]oxy-N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide
PubChem CID129449231
Molecular FormulaC22H23ClN4O3S
Molecular Weight458.97 g/mol
Exact Mass458.12
IUPAC Name2-[[2-(2-chloro-4,6-dimethylanilino)-2-oxoethylidene]amino]oxy-N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide
SMILESCc1cc(C)c(NC(=O)C=NOCC(=O)Nc2sc3c(c2C#N)CC[C@@H](C)C3)c(Cl)c1
InChIInChI=1S/C22H23ClN4O3S/c1-12-4-5-15-16(9-24)22(31-18(15)8-12)27-20(29)11-30-25-10-19(28)26-21-14(3)6-13(2)7-17(21)23/h6-7,10,12H,4-5,8,11H2,1-3H3,(H,26,28)(H,27,29)/t12-/m1/s1
InChIKeyKKHURGUVDJCCST-GFCCVEGCSA-N
XLogP4.59
TPSA103.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.97
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[[2-(2-chloro-4,6-dimethylanilino)-2-oxoethylidene]amino]oxy-N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide with MolForge

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Related Compounds

2-(2-bromo-4,6-dimethylphenoxy)-N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide
CID 2198256
N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(2,4-dimethylphenoxy)acetamide
CID 1185978
N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3,5-dimethylbenzamide
CID 969406
N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3,5-dimethylbenzamide
CID 969405
6-methyl-2-[[2-[[2-(4-methylanilino)-2-oxoethylidene]amino]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4843659
[2-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 2,5-dimethylbenzoate
CID 8534975
3-chloro-N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methylbenzamide
CID 960928
[2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate
CID 4540143
N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(2,3,6-trimethylphenoxy)acetamide
CID 2791136
N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(2-methylphenoxy)acetamide
CID 3769509
[2-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] propanoate
CID 7851207
N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(5,7-dichloro-2-methylquinolin-8-yl)oxyacetamide
CID 2401711

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-chloro-4,6-dimethylanilino)-2-oxoethylidene]amino]oxy-N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide?
The IUPAC name of 2-[[2-(2-chloro-4,6-dimethylanilino)-2-oxoethylidene]amino]oxy-N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide (CID 129449231) is 2-[[2-(2-chloro-4,6-dimethylanilino)-2-oxoethylidene]amino]oxy-N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide.
What is the SMILES notation for 2-[[2-(2-chloro-4,6-dimethylanilino)-2-oxoethylidene]amino]oxy-N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide?
The canonical SMILES for 2-[[2-(2-chloro-4,6-dimethylanilino)-2-oxoethylidene]amino]oxy-N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide is Cc1cc(C)c(NC(=O)C=NOCC(=O)Nc2sc3c(c2C#N)CC[C@@H](C)C3)c(Cl)c1.
What is the InChIKey of 2-[[2-(2-chloro-4,6-dimethylanilino)-2-oxoethylidene]amino]oxy-N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide?
The InChIKey is KKHURGUVDJCCST-GFCCVEGCSA-N. The full InChI is InChI=1S/C22H23ClN4O3S/c1-12-4-5-15-16(9-24)22(31-18(15)8-12)27-20(29)11-30-25-10-19(28)26-21-14(3)6-13(2)7-17(21)23/h6-7,10,12H,4-5,8,11H2,1-3H3,(H,26,28)(H,27,29)/t12-/m1/s1.
What are the key properties of 2-[[2-(2-chloro-4,6-dimethylanilino)-2-oxoethylidene]amino]oxy-N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide?
2-[[2-(2-chloro-4,6-dimethylanilino)-2-oxoethylidene]amino]oxy-N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide has a molecular weight of 458.97 g/mol, XLogP of 4.59, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-chloro-4,6-dimethylanilino)-2-oxoethylidene]amino]oxy-N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide is sourced from PubChem (CID 129449231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).