ethyl 2-[3-(4-bromopyrazol-1-yl)propylcarbamothioylamino]-5-phenylthiophene-3-carboxylate

C20H21BrN4O2S2 — CID 2210200

IUPACethyl 2-[3-(4-bromopyrazol-1-yl)propylcarbamothioylamino]-5-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)sc1NC(=S)NCCCn1cc(Br)cn1
InChIInChI=1S/C20H21BrN4O2S2/c1-2-27-19(26)16-11-17(14-7-4-3-5-8-14)29-18(16)24-20(28)22-9-6-10-25-13-15(21)12-23-25/h3-5,7-8,11-13H,2,6,9-10H2,1H3,(H2,22,24,28)
InChIKeyKSUFYMNBPDSXCH-UHFFFAOYSA-N
MW493.45 g/mol
LogP4.93
Rot. Bonds8

About ethyl 2-[3-(4-bromopyrazol-1-yl)propylcarbamothioylamino]-5-phenylthiophene-3-carboxylate

ethyl 2-[3-(4-bromopyrazol-1-yl)propylcarbamothioylamino]-5-phenylthiophene-3-carboxylate (PubChem CID 2210200) has the molecular formula C20H21BrN4O2S2 and a molecular weight of 493.45 g/mol. Its IUPAC name is ethyl 2-[3-(4-bromopyrazol-1-yl)propylcarbamothioylamino]-5-phenylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[3-(4-bromopyrazol-1-yl)propylcarbamothioylamino]-5-phenylthiophene-3-carboxylate
PubChem CID2210200
Molecular FormulaC20H21BrN4O2S2
Molecular Weight493.45 g/mol
Exact Mass492.03
IUPAC Nameethyl 2-[3-(4-bromopyrazol-1-yl)propylcarbamothioylamino]-5-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)sc1NC(=S)NCCCn1cc(Br)cn1
InChIInChI=1S/C20H21BrN4O2S2/c1-2-27-19(26)16-11-17(14-7-4-3-5-8-14)29-18(16)24-20(28)22-9-6-10-25-13-15(21)12-23-25/h3-5,7-8,11-13H,2,6,9-10H2,1H3,(H2,22,24,28)
InChIKeyKSUFYMNBPDSXCH-UHFFFAOYSA-N
XLogP4.93
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.45
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

ethyl 5-phenyl-2-(undecylcarbamothioylamino)thiophene-3-carboxylate
CID 19651342
ethyl 2-[[1-[(4-methylphenyl)methyl]pyrazol-3-yl]carbamothioylamino]-5-phenylthiophene-3-carboxylate
CID 19677009
ethyl 2-[(5-methyl-1,2-oxazol-3-yl)carbamothioylamino]-5-phenylthiophene-3-carboxylate
CID 19686994
ethyl 2-[(2-fluorophenyl)carbamothioylamino]-5-phenylthiophene-3-carboxylate
CID 8730858
methyl 2-[3-(dimethylamino)propylcarbamothioylamino]-5-phenylthiophene-3-carboxylate
CID 19652027
3-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)carbamothioylamino]-4-methylbenzoic acid
CID 19648999
ethyl 2-[(4-methoxyphenyl)carbamothioylamino]-5-phenylthiophene-3-carboxylate
CID 11795959
methyl 2-[(1-ethyl-5-methylpyrazol-4-yl)methylcarbamothioylamino]-5-phenylthiophene-3-carboxylate
CID 3290629
ethyl 2-[1-(3,4-dimethylphenyl)ethylcarbamothioylamino]-5-phenylthiophene-3-carboxylate
CID 19675035
ethyl 2-(butanoylamino)-5-phenylthiophene-3-carboxylate
CID 949199
ethyl 2-[[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamothioylamino]-5-phenylthiophene-3-carboxylate
CID 19677105
ethyl 2-(cyclopentanecarbonylamino)-5-phenylthiophene-3-carboxylate
CID 841453

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(4-bromopyrazol-1-yl)propylcarbamothioylamino]-5-phenylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[3-(4-bromopyrazol-1-yl)propylcarbamothioylamino]-5-phenylthiophene-3-carboxylate (CID 2210200) is ethyl 2-[3-(4-bromopyrazol-1-yl)propylcarbamothioylamino]-5-phenylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[3-(4-bromopyrazol-1-yl)propylcarbamothioylamino]-5-phenylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[3-(4-bromopyrazol-1-yl)propylcarbamothioylamino]-5-phenylthiophene-3-carboxylate is CCOC(=O)c1cc(-c2ccccc2)sc1NC(=S)NCCCn1cc(Br)cn1.
What is the InChIKey of ethyl 2-[3-(4-bromopyrazol-1-yl)propylcarbamothioylamino]-5-phenylthiophene-3-carboxylate?
The InChIKey is KSUFYMNBPDSXCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN4O2S2/c1-2-27-19(26)16-11-17(14-7-4-3-5-8-14)29-18(16)24-20(28)22-9-6-10-25-13-15(21)12-23-25/h3-5,7-8,11-13H,2,6,9-10H2,1H3,(H2,22,24,28).
What are the key properties of ethyl 2-[3-(4-bromopyrazol-1-yl)propylcarbamothioylamino]-5-phenylthiophene-3-carboxylate?
ethyl 2-[3-(4-bromopyrazol-1-yl)propylcarbamothioylamino]-5-phenylthiophene-3-carboxylate has a molecular weight of 493.45 g/mol, XLogP of 4.93, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(4-bromopyrazol-1-yl)propylcarbamothioylamino]-5-phenylthiophene-3-carboxylate is sourced from PubChem (CID 2210200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).