methyl 2-[[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]carbamothioylamino]-4-ethyl-5-methylthiophene-3-carboxylate

C18H19BrClN3O4S2 — CID 5186933

IUPACmethyl 2-[[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]carbamothioylamino]-4-ethyl-5-methylthiophene-3-carboxylate
SMILESCCc1c(C)sc(NC(=S)NNC(=O)COc2ccc(Br)cc2Cl)c1C(=O)OC
InChIInChI=1S/C18H19BrClN3O4S2/c1-4-11-9(2)29-16(15(11)17(25)26-3)21-18(28)23-22-14(24)8-27-13-6-5-10(19)7-12(13)20/h5-7H,4,8H2,1-3H3,(H,22,24)(H2,21,23,28)
InChIKeyDQJIFRSGDRSDCR-UHFFFAOYSA-N
MW520.86 g/mol
LogP4.22
Rot. Bonds6

About methyl 2-[[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]carbamothioylamino]-4-ethyl-5-methylthiophene-3-carboxylate

methyl 2-[[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]carbamothioylamino]-4-ethyl-5-methylthiophene-3-carboxylate (PubChem CID 5186933) has the molecular formula C18H19BrClN3O4S2 and a molecular weight of 520.86 g/mol. Its IUPAC name is methyl 2-[[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]carbamothioylamino]-4-ethyl-5-methylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]carbamothioylamino]-4-ethyl-5-methylthiophene-3-carboxylate
PubChem CID5186933
Molecular FormulaC18H19BrClN3O4S2
Molecular Weight520.86 g/mol
Exact Mass518.97
IUPAC Namemethyl 2-[[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]carbamothioylamino]-4-ethyl-5-methylthiophene-3-carboxylate
SMILESCCc1c(C)sc(NC(=S)NNC(=O)COc2ccc(Br)cc2Cl)c1C(=O)OC
InChIInChI=1S/C18H19BrClN3O4S2/c1-4-11-9(2)29-16(15(11)17(25)26-3)21-18(28)23-22-14(24)8-27-13-6-5-10(19)7-12(13)20/h5-7H,4,8H2,1-3H3,(H,22,24)(H2,21,23,28)
InChIKeyDQJIFRSGDRSDCR-UHFFFAOYSA-N
XLogP4.22
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.86
LogP ≤ 54.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 2-[[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]carbamothioylamino]-4-ethyl-5-methylthiophene-3-carboxylate with MolForge

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Related Compounds

2-(4-bromo-2-chlorophenoxy)-N-[[[2-(4-ethylphenoxy)acetyl]amino]carbamothioyl]acetamide
CID 3293934
methyl 2-[(5-chloro-2-pyridinyl)carbamothioylamino]-4-ethyl-5-methylthiophene-3-carboxylate
CID 19686307
2-(4-bromo-2-chlorophenoxy)-N-[[[2-(2-bromo-4-methylphenoxy)acetyl]amino]carbamothioyl]acetamide
CID 3289773
2-(4-bromo-2-methylphenoxy)-N-[[[2-(2,4-dichlorophenoxy)acetyl]amino]carbamothioyl]acetamide
CID 3491324
2-(4-bromo-2-chlorophenoxy)-N-[[[2-(2-methoxyphenoxy)acetyl]amino]carbamothioyl]acetamide
CID 3293723
methyl 2-[[2-[[5-[(2,4-dichlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate
CID 19632938
N-[[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]carbamothioyl]-3-methylbenzamide
CID 3363686
2-[[2-(4-bromo-2-tert-butylphenoxy)acetyl]amino]-4-ethyl-5-methylthiophene-3-carboxamide
CID 17168945
ethyl 4-[2-[2-[2-(4-bromo-2-chlorophenoxy)acetyl]hydrazinyl]-2-oxoethoxy]benzoate
CID 4932707
1-[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]-3-(2,4-difluorophenyl)thiourea
CID 2208797
methyl 4-ethyl-5-methyl-2-(1,2,4-triazol-4-ylcarbamothioylamino)thiophene-3-carboxylate
CID 19687045
5-bromo-N-[[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17357721

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]carbamothioylamino]-4-ethyl-5-methylthiophene-3-carboxylate?
The IUPAC name of methyl 2-[[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]carbamothioylamino]-4-ethyl-5-methylthiophene-3-carboxylate (CID 5186933) is methyl 2-[[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]carbamothioylamino]-4-ethyl-5-methylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]carbamothioylamino]-4-ethyl-5-methylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]carbamothioylamino]-4-ethyl-5-methylthiophene-3-carboxylate is CCc1c(C)sc(NC(=S)NNC(=O)COc2ccc(Br)cc2Cl)c1C(=O)OC.
What is the InChIKey of methyl 2-[[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]carbamothioylamino]-4-ethyl-5-methylthiophene-3-carboxylate?
The InChIKey is DQJIFRSGDRSDCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrClN3O4S2/c1-4-11-9(2)29-16(15(11)17(25)26-3)21-18(28)23-22-14(24)8-27-13-6-5-10(19)7-12(13)20/h5-7H,4,8H2,1-3H3,(H,22,24)(H2,21,23,28).
What are the key properties of methyl 2-[[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]carbamothioylamino]-4-ethyl-5-methylthiophene-3-carboxylate?
methyl 2-[[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]carbamothioylamino]-4-ethyl-5-methylthiophene-3-carboxylate has a molecular weight of 520.86 g/mol, XLogP of 4.22, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]carbamothioylamino]-4-ethyl-5-methylthiophene-3-carboxylate is sourced from PubChem (CID 5186933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).