ethyl 2-[[(1R)-2,2-dichloro-1-methylcyclopropanecarbonyl]carbamothioylamino]-4-ethyl-5-methylthiophene-3-carboxylate

C16H20Cl2N2O3S2 — CID 2373718

IUPACethyl 2-[[(1R)-2,2-dichloro-1-methylcyclopropanecarbonyl]carbamothioylamino]-4-ethyl-5-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=S)NC(=O)[C@@]2(C)CC2(Cl)Cl)sc(C)c1CC
InChIInChI=1S/C16H20Cl2N2O3S2/c1-5-9-8(3)25-11(10(9)12(21)23-6-2)19-14(24)20-13(22)15(4)7-16(15,17)18/h5-7H2,1-4H3,(H2,19,20,22,24)/t15-/m1/s1
InChIKeyNUQGOFZTMNYIOA-OAHLLOKOSA-N
MW423.39 g/mol
LogP4.19
Rot. Bonds5

About ethyl 2-[[(1R)-2,2-dichloro-1-methylcyclopropanecarbonyl]carbamothioylamino]-4-ethyl-5-methylthiophene-3-carboxylate

ethyl 2-[[(1R)-2,2-dichloro-1-methylcyclopropanecarbonyl]carbamothioylamino]-4-ethyl-5-methylthiophene-3-carboxylate (PubChem CID 2373718) has the molecular formula C16H20Cl2N2O3S2 and a molecular weight of 423.39 g/mol. Its IUPAC name is ethyl 2-[[(1R)-2,2-dichloro-1-methylcyclopropanecarbonyl]carbamothioylamino]-4-ethyl-5-methylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[(1R)-2,2-dichloro-1-methylcyclopropanecarbonyl]carbamothioylamino]-4-ethyl-5-methylthiophene-3-carboxylate
PubChem CID2373718
Molecular FormulaC16H20Cl2N2O3S2
Molecular Weight423.39 g/mol
Exact Mass422.03
IUPAC Nameethyl 2-[[(1R)-2,2-dichloro-1-methylcyclopropanecarbonyl]carbamothioylamino]-4-ethyl-5-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=S)NC(=O)[C@@]2(C)CC2(Cl)Cl)sc(C)c1CC
InChIInChI=1S/C16H20Cl2N2O3S2/c1-5-9-8(3)25-11(10(9)12(21)23-6-2)19-14(24)20-13(22)15(4)7-16(15,17)18/h5-7H2,1-4H3,(H2,19,20,22,24)/t15-/m1/s1
InChIKeyNUQGOFZTMNYIOA-OAHLLOKOSA-N
XLogP4.19
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.39
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(cyclopropanecarbonylcarbamothioylamino)-4-ethyl-5-methylthiophene-3-carboxylate
CID 2373846
ethyl 2-[[(1S)-2,2-dichloro-1-methylcyclopropanecarbonyl]carbamothioylamino]-4-(4-fluorophenyl)thiophene-3-carboxylate
CID 2375639
ethyl 2-[(2,2-dichloro-1-methylcyclopropanecarbonyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 5061210
ethyl 2-[(4-ethoxyphenyl)carbamothioylamino]-4-ethyl-5-methylthiophene-3-carboxylate
CID 8659208
ethyl 2-(2-chloropropanoylamino)-4-ethyl-5-methylthiophene-3-carboxylate
CID 43132157
ethyl 2-[(2-bromoacetyl)amino]-4-ethyl-5-methylthiophene-3-carboxylate
CID 60651187
ethyl 2-[[2-[(1S)-2,2-dichloro-1-methylcyclopropanecarbonyl]oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 2415932
(2S,3R)-3-[(3-ethoxycarbonyl-4-ethyl-5-methylthiophen-2-yl)carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid
CID 27521789
methyl 2-[(5-chloro-2-pyridinyl)carbamothioylamino]-4-ethyl-5-methylthiophene-3-carboxylate
CID 19686307
ethyl 2-(3-aminopropanoylamino)-4-ethyl-5-methylthiophene-3-carboxylate;hydrochloride
CID 119264652
methyl 4-ethyl-5-methyl-2-(1,2,4-triazol-4-ylcarbamothioylamino)thiophene-3-carboxylate
CID 19687045
methyl 4-[(3-carbamoyl-4-ethyl-5-methylthiophen-2-yl)carbamothioylcarbamoyl]benzoate
CID 17178663

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(1R)-2,2-dichloro-1-methylcyclopropanecarbonyl]carbamothioylamino]-4-ethyl-5-methylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[(1R)-2,2-dichloro-1-methylcyclopropanecarbonyl]carbamothioylamino]-4-ethyl-5-methylthiophene-3-carboxylate (CID 2373718) is ethyl 2-[[(1R)-2,2-dichloro-1-methylcyclopropanecarbonyl]carbamothioylamino]-4-ethyl-5-methylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[(1R)-2,2-dichloro-1-methylcyclopropanecarbonyl]carbamothioylamino]-4-ethyl-5-methylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[(1R)-2,2-dichloro-1-methylcyclopropanecarbonyl]carbamothioylamino]-4-ethyl-5-methylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=S)NC(=O)[C@@]2(C)CC2(Cl)Cl)sc(C)c1CC.
What is the InChIKey of ethyl 2-[[(1R)-2,2-dichloro-1-methylcyclopropanecarbonyl]carbamothioylamino]-4-ethyl-5-methylthiophene-3-carboxylate?
The InChIKey is NUQGOFZTMNYIOA-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H20Cl2N2O3S2/c1-5-9-8(3)25-11(10(9)12(21)23-6-2)19-14(24)20-13(22)15(4)7-16(15,17)18/h5-7H2,1-4H3,(H2,19,20,22,24)/t15-/m1/s1.
What are the key properties of ethyl 2-[[(1R)-2,2-dichloro-1-methylcyclopropanecarbonyl]carbamothioylamino]-4-ethyl-5-methylthiophene-3-carboxylate?
ethyl 2-[[(1R)-2,2-dichloro-1-methylcyclopropanecarbonyl]carbamothioylamino]-4-ethyl-5-methylthiophene-3-carboxylate has a molecular weight of 423.39 g/mol, XLogP of 4.19, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(1R)-2,2-dichloro-1-methylcyclopropanecarbonyl]carbamothioylamino]-4-ethyl-5-methylthiophene-3-carboxylate is sourced from PubChem (CID 2373718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).