methyl 2-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]carbamothioylamino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate

C20H23N3O5S2 — CID 2211430

IUPACmethyl 2-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]carbamothioylamino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=S)N[C@H](C)c2ccc3c(c2)OCO3)sc(C(=O)N(C)C)c1C
InChIInChI=1S/C20H23N3O5S2/c1-10-15(19(25)26-5)17(30-16(10)18(24)23(3)4)22-20(29)21-11(2)12-6-7-13-14(8-12)28-9-27-13/h6-8,11H,9H2,1-5H3,(H2,21,22,29)/t11-/m1/s1
InChIKeyPOOPZXRWKWBRNB-LLVKDONJSA-N
MW449.55 g/mol
LogP3.32
Rot. Bonds5

About methyl 2-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]carbamothioylamino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate

methyl 2-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]carbamothioylamino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate (PubChem CID 2211430) has the molecular formula C20H23N3O5S2 and a molecular weight of 449.55 g/mol. Its IUPAC name is methyl 2-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]carbamothioylamino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]carbamothioylamino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
PubChem CID2211430
Molecular FormulaC20H23N3O5S2
Molecular Weight449.55 g/mol
Exact Mass449.11
IUPAC Namemethyl 2-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]carbamothioylamino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=S)N[C@H](C)c2ccc3c(c2)OCO3)sc(C(=O)N(C)C)c1C
InChIInChI=1S/C20H23N3O5S2/c1-10-15(19(25)26-5)17(30-16(10)18(24)23(3)4)22-20(29)21-11(2)12-6-7-13-14(8-12)28-9-27-13/h6-8,11H,9H2,1-5H3,(H2,21,22,29)/t11-/m1/s1
InChIKeyPOOPZXRWKWBRNB-LLVKDONJSA-N
XLogP3.32
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.55
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[(1,3-benzodioxole-5-carbonylamino)carbamothioylamino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 2206882
methyl 5-(diethylcarbamoyl)-2-[1-(3,4-dimethoxyphenyl)ethylcarbamothioylamino]-4-methylthiophene-3-carboxylate
CID 19675712
methyl 2-[1-(1,3-benzodioxol-5-yl)ethylcarbamothioylamino]-5-ethylthiophene-3-carboxylate
CID 17268138
methyl 2-[1-(1-adamantyl)ethylcarbamothioylamino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 19651650
methyl 2-[[2-(1,3-benzodioxol-5-yl)quinoline-4-carbonyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 3265330
[2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 7634765
methyl 2-(benzhydrylcarbamothioylamino)-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 19651992
methyl 2-[[(5-chlorothiophene-2-carbonyl)amino]carbamothioylamino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 2955981
methyl 2-(1,3-benzodioxole-5-carbonylamino)-4-methyl-5-(piperidine-1-carbonyl)thiophene-3-carboxylate
CID 1131028
diethyl 5-(1,3-benzodioxole-5-carbonylcarbamothioylamino)-3-methylthiophene-2,4-dicarboxylate
CID 3494062
methyl 2-(1-adamantylcarbamothioylamino)-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 19651567
methyl 5-(dimethylcarbamoyl)-4-methyl-2-(morpholine-4-carbothioylamino)thiophene-3-carboxylate
CID 19653726

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]carbamothioylamino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate?
The IUPAC name of methyl 2-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]carbamothioylamino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate (CID 2211430) is methyl 2-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]carbamothioylamino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]carbamothioylamino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]carbamothioylamino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate is COC(=O)c1c(NC(=S)N[C@H](C)c2ccc3c(c2)OCO3)sc(C(=O)N(C)C)c1C.
What is the InChIKey of methyl 2-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]carbamothioylamino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate?
The InChIKey is POOPZXRWKWBRNB-LLVKDONJSA-N. The full InChI is InChI=1S/C20H23N3O5S2/c1-10-15(19(25)26-5)17(30-16(10)18(24)23(3)4)22-20(29)21-11(2)12-6-7-13-14(8-12)28-9-27-13/h6-8,11H,9H2,1-5H3,(H2,21,22,29)/t11-/m1/s1.
What are the key properties of methyl 2-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]carbamothioylamino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate?
methyl 2-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]carbamothioylamino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate has a molecular weight of 449.55 g/mol, XLogP of 3.32, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]carbamothioylamino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 2211430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).