[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate

C18H21NO3S2 — CID 8644632

IUPAC[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate
SMILESCSc1ccc(CN(C)C(=O)COC(=O)c2cc(C)sc2C)cc1
InChIInChI=1S/C18H21NO3S2/c1-12-9-16(13(2)24-12)18(21)22-11-17(20)19(3)10-14-5-7-15(23-4)8-6-14/h5-9H,10-11H2,1-4H3
InChIKeyKKAWLAMCKKRQTF-UHFFFAOYSA-N
MW363.50 g/mol
LogP3.90
Rot. Bonds6

About [2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate

[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate (PubChem CID 8644632) has the molecular formula C18H21NO3S2 and a molecular weight of 363.50 g/mol. Its IUPAC name is [2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate.

Molecular Properties

Compound Name[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate
PubChem CID8644632
Molecular FormulaC18H21NO3S2
Molecular Weight363.50 g/mol
Exact Mass363.10
IUPAC Name[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate
SMILESCSc1ccc(CN(C)C(=O)COC(=O)c2cc(C)sc2C)cc1
InChIInChI=1S/C18H21NO3S2/c1-12-9-16(13(2)24-12)18(21)22-11-17(20)19(3)10-14-5-7-15(23-4)8-6-14/h5-9H,10-11H2,1-4H3
InChIKeyKKAWLAMCKKRQTF-UHFFFAOYSA-N
XLogP3.90
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.50
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate
CID 9200721
[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate
CID 7768987
[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoethyl] 2-[(R)-ethylsulfinyl]benzoate
CID 11926444
[2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate
CID 9200582
[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate
CID 9343215
[2-[(2-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate
CID 7648687
[2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate
CID 55372413
[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoethyl] 7-chloro-1,3-benzodioxole-5-carboxylate
CID 8567754
[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 2-bromo-4-fluorobenzoate
CID 8837530
3-hydroxy-N-methyl-N-[(4-methylsulfanylphenyl)methyl]propanamide
CID 115139196
2-O-[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56505379
2-(2-methoxyphenoxy)-N-methyl-N-[(4-methylsulfanylphenyl)methyl]acetamide
CID 78771599

Frequently Asked Questions

What is the IUPAC name of [2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate?
The IUPAC name of [2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate (CID 8644632) is [2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate.
What is the SMILES notation for [2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate?
The canonical SMILES for [2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate is CSc1ccc(CN(C)C(=O)COC(=O)c2cc(C)sc2C)cc1.
What is the InChIKey of [2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate?
The InChIKey is KKAWLAMCKKRQTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO3S2/c1-12-9-16(13(2)24-12)18(21)22-11-17(20)19(3)10-14-5-7-15(23-4)8-6-14/h5-9H,10-11H2,1-4H3.
What are the key properties of [2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate?
[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate has a molecular weight of 363.50 g/mol, XLogP of 3.90, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 8644632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).