methyl 2-[[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate

C21H21ClFN5O3S2 — CID 2211106

IUPACmethyl 2-[[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=S)Nc2cnn(Cc3c(F)cccc3Cl)c2)sc(C(=O)N(C)C)c1C
InChIInChI=1S/C21H21ClFN5O3S2/c1-11-16(20(30)31-4)18(33-17(11)19(29)27(2)3)26-21(32)25-12-8-24-28(9-12)10-13-14(22)6-5-7-15(13)23/h5-9H,10H2,1-4H3,(H2,25,26,32)
InChIKeyKENBQXYXCHKSFH-UHFFFAOYSA-N
MW510.02 g/mol
LogP4.39
Rot. Bonds6

About methyl 2-[[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate

methyl 2-[[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate (PubChem CID 2211106) has the molecular formula C21H21ClFN5O3S2 and a molecular weight of 510.02 g/mol. Its IUPAC name is methyl 2-[[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
PubChem CID2211106
Molecular FormulaC21H21ClFN5O3S2
Molecular Weight510.02 g/mol
Exact Mass509.08
IUPAC Namemethyl 2-[[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=S)Nc2cnn(Cc3c(F)cccc3Cl)c2)sc(C(=O)N(C)C)c1C
InChIInChI=1S/C21H21ClFN5O3S2/c1-11-16(20(30)31-4)18(33-17(11)19(29)27(2)3)26-21(32)25-12-8-24-28(9-12)10-13-14(22)6-5-7-15(13)23/h5-9H,10H2,1-4H3,(H2,25,26,32)
InChIKeyKENBQXYXCHKSFH-UHFFFAOYSA-N
XLogP4.39
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.02
LogP ≤ 54.39
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-(2-chloro-6-fluorobenzyl)-1H-pyrazol-4-yl]carbamothioyl}amino)-4-ethyl-5-methylthiophene-3-carboxylate
CID 1295838
methyl 5-(dimethylcarbamoyl)-4-methyl-2-({[1-(pentafluorobenzyl)-1H-pyrazol-3-yl]carbamothioyl}amino)thiophene-3-carboxylate
CID 2211576
methyl 2-({[1-(2-chloro-6-fluorobenzyl)-3,5-dimethyl-1H-pyrazol-4-yl]carbamothioyl}amino)-5-methylthiophene-3-carboxylate
CID 5199494
Methyl 5-(dimethylcarbamoyl)-2-[[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamothioylamino]-4-methylthiophene-3-carboxylate
CID 19677169
Methyl 5-(diethylcarbamoyl)-2-[[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamothioylamino]-4-methylthiophene-3-carboxylate
CID 19677170
Dimethyl 5-[[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate
CID 19677171
Diethyl 5-[[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate
CID 19677172
Methyl 2-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]-5-methylthiophene-3-carboxylate
CID 19677211
Methyl 5-ethyl-2-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]thiophene-3-carboxylate
CID 19677212
Methyl 2-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]-4,5-dimethylthiophene-3-carboxylate
CID 19677213
Methyl 4-ethyl-2-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]-5-methylthiophene-3-carboxylate
CID 19677214
methyl 2-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 19677215

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate?
The IUPAC name of methyl 2-[[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate (CID 2211106) is methyl 2-[[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate is COC(=O)c1c(NC(=S)Nc2cnn(Cc3c(F)cccc3Cl)c2)sc(C(=O)N(C)C)c1C.
What is the InChIKey of methyl 2-[[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate?
The InChIKey is KENBQXYXCHKSFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClFN5O3S2/c1-11-16(20(30)31-4)18(33-17(11)19(29)27(2)3)26-21(32)25-12-8-24-28(9-12)10-13-14(22)6-5-7-15(13)23/h5-9H,10H2,1-4H3,(H2,25,26,32).
What are the key properties of methyl 2-[[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate?
methyl 2-[[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate has a molecular weight of 510.02 g/mol, XLogP of 4.39, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 2211106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).