[1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxylate

C22H21Cl2N3O4S — CID 42972686

IUPAC[1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxylate
SMILESCc1c(C(=O)OC(C)C(=O)Nc2ccc(Cl)cc2Cl)sc2nc3n(c(=O)c12)CCCCC3
InChIInChI=1S/C22H21Cl2N3O4S/c1-11-17-20(26-16-6-4-3-5-9-27(16)21(17)29)32-18(11)22(30)31-12(2)19(28)25-15-8-7-13(23)10-14(15)24/h7-8,10,12H,3-6,9H2,1-2H3,(H,25,28)
InChIKeySKLFLORDIAKWDE-UHFFFAOYSA-N
MW494.40 g/mol
LogP4.98
Rot. Bonds4

About [1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxylate

[1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxylate (PubChem CID 42972686) has the molecular formula C22H21Cl2N3O4S and a molecular weight of 494.40 g/mol. Its IUPAC name is [1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxylate.

Molecular Properties

Compound Name[1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxylate
PubChem CID42972686
Molecular FormulaC22H21Cl2N3O4S
Molecular Weight494.40 g/mol
Exact Mass493.06
IUPAC Name[1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxylate
SMILESCc1c(C(=O)OC(C)C(=O)Nc2ccc(Cl)cc2Cl)sc2nc3n(c(=O)c12)CCCCC3
InChIInChI=1S/C22H21Cl2N3O4S/c1-11-17-20(26-16-6-4-3-5-9-27(16)21(17)29)32-18(11)22(30)31-12(2)19(28)25-15-8-7-13(23)10-14(15)24/h7-8,10,12H,3-6,9H2,1-2H3,(H,25,28)
InChIKeySKLFLORDIAKWDE-UHFFFAOYSA-N
XLogP4.98
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.40
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[1-(2-chloroanilino)-1-oxopropan-2-yl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxylate
CID 46629593
[1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate
CID 42903941
[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate
CID 7583645
[(2S)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate
CID 25352546
[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxylate
CID 51483089
[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate
CID 7915729
[1-(cyclopropylamino)-1-oxopropan-2-yl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate
CID 17474864
[1-(4-nitroanilino)-1-oxopropan-2-yl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate
CID 46796403
1-(2-chlorophenyl)ethyl 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate
CID 18083135
[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxylate
CID 42972693
N-(5-chloro-2-methoxyphenyl)-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8-triene-5-carboxamide
CID 22520744
[1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate
CID 46796382

Frequently Asked Questions

What is the IUPAC name of [1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxylate?
The IUPAC name of [1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxylate (CID 42972686) is [1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxylate.
What is the SMILES notation for [1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxylate?
The canonical SMILES for [1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxylate is Cc1c(C(=O)OC(C)C(=O)Nc2ccc(Cl)cc2Cl)sc2nc3n(c(=O)c12)CCCCC3.
What is the InChIKey of [1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxylate?
The InChIKey is SKLFLORDIAKWDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl2N3O4S/c1-11-17-20(26-16-6-4-3-5-9-27(16)21(17)29)32-18(11)22(30)31-12(2)19(28)25-15-8-7-13(23)10-14(15)24/h7-8,10,12H,3-6,9H2,1-2H3,(H,25,28).
What are the key properties of [1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxylate?
[1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxylate has a molecular weight of 494.40 g/mol, XLogP of 4.98, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxylate is sourced from PubChem (CID 42972686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).