6-methyl-2-[[2-[[2-(4-methylanilino)-2-oxoethylidene]amino]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C21H24N4O4S — CID 4843659

IUPAC6-methyl-2-[[2-[[2-(4-methylanilino)-2-oxoethylidene]amino]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCc1ccc(NC(=O)C=NOCC(=O)Nc2sc3c(c2C(N)=O)CCC(C)C3)cc1
InChIInChI=1S/C21H24N4O4S/c1-12-3-6-14(7-4-12)24-17(26)10-23-29-11-18(27)25-21-19(20(22)28)15-8-5-13(2)9-16(15)30-21/h3-4,6-7,10,13H,5,8-9,11H2,1-2H3,(H2,22,28)(H,24,26)(H,25,27)
InChIKeyAHQMOZUKOBSOHU-UHFFFAOYSA-N
MW428.51 g/mol
LogP2.86
Rot. Bonds7

About 6-methyl-2-[[2-[[2-(4-methylanilino)-2-oxoethylidene]amino]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

6-methyl-2-[[2-[[2-(4-methylanilino)-2-oxoethylidene]amino]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 4843659) has the molecular formula C21H24N4O4S and a molecular weight of 428.51 g/mol. Its IUPAC name is 6-methyl-2-[[2-[[2-(4-methylanilino)-2-oxoethylidene]amino]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name6-methyl-2-[[2-[[2-(4-methylanilino)-2-oxoethylidene]amino]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID4843659
Molecular FormulaC21H24N4O4S
Molecular Weight428.51 g/mol
Exact Mass428.15
IUPAC Name6-methyl-2-[[2-[[2-(4-methylanilino)-2-oxoethylidene]amino]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCc1ccc(NC(=O)C=NOCC(=O)Nc2sc3c(c2C(N)=O)CCC(C)C3)cc1
InChIInChI=1S/C21H24N4O4S/c1-12-3-6-14(7-4-12)24-17(26)10-23-29-11-18(27)25-21-19(20(22)28)15-8-5-13(2)9-16(15)30-21/h3-4,6-7,10,13H,5,8-9,11H2,1-2H3,(H2,22,28)(H,24,26)(H,25,27)
InChIKeyAHQMOZUKOBSOHU-UHFFFAOYSA-N
XLogP2.86
TPSA122.88 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.51
LogP ≤ 52.86
H-Bond Donors ≤ 53
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'}

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Related Compounds

[2-[[(6R)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 4-methylbenzoate
CID 40613498
methyl 2-[[2-[(E)-[2-(2,4-difluoroanilino)-2-oxoethylidene]amino]oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 55871295
2-[[2-(2-methoxy-4-methylphenoxy)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 17447180
(6S)-2-[(2-benzamidooxyacetyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 40799317
6-methyl-2-[[2-(4-propan-2-ylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2789773
[2-[[(6S)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 4-hydroxybenzoate
CID 7776997
[2-[(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 6218816
(6R)-2-[[2-(4-fluorophenoxy)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2444685
4-[[(6S)-6-methyl-3-[(4-methylphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-4-oxobutanoate
CID 7297066
(6S)-6-methyl-2-[[2-(3-methyl-4-propan-2-ylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1185673
(6S)-2-[(2-chloroacetyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1133103
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

Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-[[2-[[2-(4-methylanilino)-2-oxoethylidene]amino]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of 6-methyl-2-[[2-[[2-(4-methylanilino)-2-oxoethylidene]amino]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 4843659) is 6-methyl-2-[[2-[[2-(4-methylanilino)-2-oxoethylidene]amino]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 6-methyl-2-[[2-[[2-(4-methylanilino)-2-oxoethylidene]amino]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for 6-methyl-2-[[2-[[2-(4-methylanilino)-2-oxoethylidene]amino]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is Cc1ccc(NC(=O)C=NOCC(=O)Nc2sc3c(c2C(N)=O)CCC(C)C3)cc1.
What is the InChIKey of 6-methyl-2-[[2-[[2-(4-methylanilino)-2-oxoethylidene]amino]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is AHQMOZUKOBSOHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O4S/c1-12-3-6-14(7-4-12)24-17(26)10-23-29-11-18(27)25-21-19(20(22)28)15-8-5-13(2)9-16(15)30-21/h3-4,6-7,10,13H,5,8-9,11H2,1-2H3,(H2,22,28)(H,24,26)(H,25,27).
What are the key properties of 6-methyl-2-[[2-[[2-(4-methylanilino)-2-oxoethylidene]amino]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
6-methyl-2-[[2-[[2-(4-methylanilino)-2-oxoethylidene]amino]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 428.51 g/mol, XLogP of 2.86, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-[[2-[[2-(4-methylanilino)-2-oxoethylidene]amino]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 4843659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).