methyl 2-[[1-ethyl-3-(2-methoxyethylcarbamoyl)pyrazol-4-yl]carbamothioylamino]-5-phenylthiophene-3-carboxylate

C22H25N5O4S2 — CID 17375684

IUPACmethyl 2-[[1-ethyl-3-(2-methoxyethylcarbamoyl)pyrazol-4-yl]carbamothioylamino]-5-phenylthiophene-3-carboxylate
SMILESCCn1cc(NC(=S)Nc2sc(-c3ccccc3)cc2C(=O)OC)c(C(=O)NCCOC)n1
InChIInChI=1S/C22H25N5O4S2/c1-4-27-13-16(18(26-27)19(28)23-10-11-30-2)24-22(32)25-20-15(21(29)31-3)12-17(33-20)14-8-6-5-7-9-14/h5-9,12-13H,4,10-11H2,1-3H3,(H,23,28)(H2,24,25,32)
InChIKeyLOLJHQLALMEKAK-UHFFFAOYSA-N
MW487.61 g/mol
LogP3.60
Rot. Bonds9

About methyl 2-[[1-ethyl-3-(2-methoxyethylcarbamoyl)pyrazol-4-yl]carbamothioylamino]-5-phenylthiophene-3-carboxylate

methyl 2-[[1-ethyl-3-(2-methoxyethylcarbamoyl)pyrazol-4-yl]carbamothioylamino]-5-phenylthiophene-3-carboxylate (PubChem CID 17375684) has the molecular formula C22H25N5O4S2 and a molecular weight of 487.61 g/mol. Its IUPAC name is methyl 2-[[1-ethyl-3-(2-methoxyethylcarbamoyl)pyrazol-4-yl]carbamothioylamino]-5-phenylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[1-ethyl-3-(2-methoxyethylcarbamoyl)pyrazol-4-yl]carbamothioylamino]-5-phenylthiophene-3-carboxylate
PubChem CID17375684
Molecular FormulaC22H25N5O4S2
Molecular Weight487.61 g/mol
Exact Mass487.13
IUPAC Namemethyl 2-[[1-ethyl-3-(2-methoxyethylcarbamoyl)pyrazol-4-yl]carbamothioylamino]-5-phenylthiophene-3-carboxylate
SMILESCCn1cc(NC(=S)Nc2sc(-c3ccccc3)cc2C(=O)OC)c(C(=O)NCCOC)n1
InChIInChI=1S/C22H25N5O4S2/c1-4-27-13-16(18(26-27)19(28)23-10-11-30-2)24-22(32)25-20-15(21(29)31-3)12-17(33-20)14-8-6-5-7-9-14/h5-9,12-13H,4,10-11H2,1-3H3,(H,23,28)(H2,24,25,32)
InChIKeyLOLJHQLALMEKAK-UHFFFAOYSA-N
XLogP3.60
TPSA106.51 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.61
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-phenyl-2-(pyridin-4-ylmethylcarbamothioylamino)thiophene-3-carboxylate
CID 3287922
methyl 2-[(1-ethyl-5-methylpyrazol-4-yl)methylcarbamothioylamino]-5-phenylthiophene-3-carboxylate
CID 3290629
methyl 2-(butan-2-ylcarbamothioylamino)-5-phenylthiophene-3-carboxylate
CID 17269525
methyl 2-[3-(dimethylamino)propylcarbamothioylamino]-5-phenylthiophene-3-carboxylate
CID 19652027
ethyl 2-[(2-fluorophenyl)carbamothioylamino]-5-phenylthiophene-3-carboxylate
CID 8730858
methyl 2-[(4-fluorophenyl)methylcarbamothioylamino]-5-phenylthiophene-3-carboxylate
CID 19649348
methyl 2-[[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]-5-phenylthiophene-3-carboxylate
CID 19679406
methyl 2-[[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]carbamothioylamino]-5-phenylthiophene-3-carboxylate
CID 3292150
methyl 2-[[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]carbamothioylamino]-5-phenylthiophene-3-carboxylate
CID 19676957
methyl 5-phenyl-2-(thiophen-2-ylmethylcarbamothioylamino)thiophene-3-carboxylate
CID 19653591
3-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)carbamothioylamino]-4-methylbenzoic acid
CID 19648999
ethyl 2-[(4-methoxyphenyl)carbamothioylamino]-5-phenylthiophene-3-carboxylate
CID 11795959

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[1-ethyl-3-(2-methoxyethylcarbamoyl)pyrazol-4-yl]carbamothioylamino]-5-phenylthiophene-3-carboxylate?
The IUPAC name of methyl 2-[[1-ethyl-3-(2-methoxyethylcarbamoyl)pyrazol-4-yl]carbamothioylamino]-5-phenylthiophene-3-carboxylate (CID 17375684) is methyl 2-[[1-ethyl-3-(2-methoxyethylcarbamoyl)pyrazol-4-yl]carbamothioylamino]-5-phenylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[1-ethyl-3-(2-methoxyethylcarbamoyl)pyrazol-4-yl]carbamothioylamino]-5-phenylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[1-ethyl-3-(2-methoxyethylcarbamoyl)pyrazol-4-yl]carbamothioylamino]-5-phenylthiophene-3-carboxylate is CCn1cc(NC(=S)Nc2sc(-c3ccccc3)cc2C(=O)OC)c(C(=O)NCCOC)n1.
What is the InChIKey of methyl 2-[[1-ethyl-3-(2-methoxyethylcarbamoyl)pyrazol-4-yl]carbamothioylamino]-5-phenylthiophene-3-carboxylate?
The InChIKey is LOLJHQLALMEKAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O4S2/c1-4-27-13-16(18(26-27)19(28)23-10-11-30-2)24-22(32)25-20-15(21(29)31-3)12-17(33-20)14-8-6-5-7-9-14/h5-9,12-13H,4,10-11H2,1-3H3,(H,23,28)(H2,24,25,32).
What are the key properties of methyl 2-[[1-ethyl-3-(2-methoxyethylcarbamoyl)pyrazol-4-yl]carbamothioylamino]-5-phenylthiophene-3-carboxylate?
methyl 2-[[1-ethyl-3-(2-methoxyethylcarbamoyl)pyrazol-4-yl]carbamothioylamino]-5-phenylthiophene-3-carboxylate has a molecular weight of 487.61 g/mol, XLogP of 3.60, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[1-ethyl-3-(2-methoxyethylcarbamoyl)pyrazol-4-yl]carbamothioylamino]-5-phenylthiophene-3-carboxylate is sourced from PubChem (CID 17375684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).