[2-(2-chloroanilino)-2-oxoethyl]-[2-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]-methylazanium

C21H24ClN4O2S+ — CID 2698523

IUPAC[2-(2-chloroanilino)-2-oxoethyl]-[2-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]-methylazanium
SMILESC[C@@H]1CCc2c(sc(NC(=O)C[NH+](C)CC(=O)Nc3ccccc3Cl)c2C#N)C1
InChIInChI=1S/C21H23ClN4O2S/c1-13-7-8-14-15(10-23)21(29-18(14)9-13)25-20(28)12-26(2)11-19(27)24-17-6-4-3-5-16(17)22/h3-6,13H,7-9,11-12H2,1-2H3,(H,24,27)(H,25,28)/p+1/t13-/m1/s1
InChIKeyCQPYGOSLJRTBMO-CYBMUJFWSA-O
MW431.97 g/mol
LogP2.49
Rot. Bonds6

About [2-(2-chloroanilino)-2-oxoethyl]-[2-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]-methylazanium

[2-(2-chloroanilino)-2-oxoethyl]-[2-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]-methylazanium (PubChem CID 2698523) has the molecular formula C21H24ClN4O2S+ and a molecular weight of 431.97 g/mol. Its IUPAC name is [2-(2-chloroanilino)-2-oxoethyl]-[2-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]-methylazanium.

Molecular Properties

Compound Name[2-(2-chloroanilino)-2-oxoethyl]-[2-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]-methylazanium
PubChem CID2698523
Molecular FormulaC21H24ClN4O2S+
Molecular Weight431.97 g/mol
Exact Mass431.13
IUPAC Name[2-(2-chloroanilino)-2-oxoethyl]-[2-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]-methylazanium
SMILESC[C@@H]1CCc2c(sc(NC(=O)C[NH+](C)CC(=O)Nc3ccccc3Cl)c2C#N)C1
InChIInChI=1S/C21H23ClN4O2S/c1-13-7-8-14-15(10-23)21(29-18(14)9-13)25-20(28)12-26(2)11-19(27)24-17-6-4-3-5-16(17)22/h3-6,13H,7-9,11-12H2,1-2H3,(H,24,27)(H,25,28)/p+1/t13-/m1/s1
InChIKeyCQPYGOSLJRTBMO-CYBMUJFWSA-O
XLogP2.49
TPSA86.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.97
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze [2-(2-chloroanilino)-2-oxoethyl]-[2-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]-methylazanium with MolForge

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Related Compounds

[2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]-[2-(2,6-dimethylanilino)-2-oxoethyl]-methylazanium
CID 9222177
[2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]-[2-(4-fluoroanilino)-2-oxoethyl]-methylazanium
CID 9253537
benzyl-[2-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]-ethylazanium
CID 8541756
N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-phenylpropanamide
CID 903123
N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[(2,3-dichlorophenyl)methyl-methylamino]acetamide
CID 2498643
N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3,3-diphenylpropanamide
CID 2399681
N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-phenylbutanamide
CID 3450918
N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopropanecarboxamide
CID 673484
N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-phenylsulfanylacetamide
CID 730376
3-(2-chlorophenyl)sulfinamoyl-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzamide
CID 170977056
N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-thiophen-2-ylacetamide
CID 28692888
4-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-4-oxobutanoic acid
CID 745671

Frequently Asked Questions

What is the IUPAC name of [2-(2-chloroanilino)-2-oxoethyl]-[2-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]-methylazanium?
The IUPAC name of [2-(2-chloroanilino)-2-oxoethyl]-[2-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]-methylazanium (CID 2698523) is [2-(2-chloroanilino)-2-oxoethyl]-[2-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]-methylazanium.
What is the SMILES notation for [2-(2-chloroanilino)-2-oxoethyl]-[2-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]-methylazanium?
The canonical SMILES for [2-(2-chloroanilino)-2-oxoethyl]-[2-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]-methylazanium is C[C@@H]1CCc2c(sc(NC(=O)C[NH+](C)CC(=O)Nc3ccccc3Cl)c2C#N)C1.
What is the InChIKey of [2-(2-chloroanilino)-2-oxoethyl]-[2-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]-methylazanium?
The InChIKey is CQPYGOSLJRTBMO-CYBMUJFWSA-O. The full InChI is InChI=1S/C21H23ClN4O2S/c1-13-7-8-14-15(10-23)21(29-18(14)9-13)25-20(28)12-26(2)11-19(27)24-17-6-4-3-5-16(17)22/h3-6,13H,7-9,11-12H2,1-2H3,(H,24,27)(H,25,28)/p+1/t13-/m1/s1.
What are the key properties of [2-(2-chloroanilino)-2-oxoethyl]-[2-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]-methylazanium?
[2-(2-chloroanilino)-2-oxoethyl]-[2-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]-methylazanium has a molecular weight of 431.97 g/mol, XLogP of 2.49, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chloroanilino)-2-oxoethyl]-[2-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]-methylazanium is sourced from PubChem (CID 2698523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).