methyl 2-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C21H21FN4O2S2 — CID 19677216

IUPACmethyl 2-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=S)Nc2cnn(Cc3ccc(F)cc3)c2)sc2c1CCCC2
InChIInChI=1S/C21H21FN4O2S2/c1-28-20(27)18-16-4-2-3-5-17(16)30-19(18)25-21(29)24-15-10-23-26(12-15)11-13-6-8-14(22)9-7-13/h6-10,12H,2-5,11H2,1H3,(H2,24,25,29)
InChIKeyKOYSXEAZBXUIPL-UHFFFAOYSA-N
MW444.56 g/mol
LogP4.61
Rot. Bonds5

About methyl 2-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

methyl 2-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 19677216) has the molecular formula C21H21FN4O2S2 and a molecular weight of 444.56 g/mol. Its IUPAC name is methyl 2-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID19677216
Molecular FormulaC21H21FN4O2S2
Molecular Weight444.56 g/mol
Exact Mass444.11
IUPAC Namemethyl 2-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=S)Nc2cnn(Cc3ccc(F)cc3)c2)sc2c1CCCC2
InChIInChI=1S/C21H21FN4O2S2/c1-28-20(27)18-16-4-2-3-5-17(16)30-19(18)25-21(29)24-15-10-23-26(12-15)11-13-6-8-14(22)9-7-13/h6-10,12H,2-5,11H2,1H3,(H2,24,25,29)
InChIKeyKOYSXEAZBXUIPL-UHFFFAOYSA-N
XLogP4.61
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.56
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 19677215
methyl 2-[[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19676775
methyl 2-[(4-fluorophenyl)methylcarbamothioylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 19649346
methyl 2-[2-(4-fluorophenyl)ethylcarbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19649762
methyl 2-[(4-fluorobenzoyl)carbamothioylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 23934088
1-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-3-[1-(methoxymethyl)pyrazol-4-yl]thiourea
CID 19445671
1-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]thiourea
CID 19342399
methyl 2-[2-(4-chlorophenyl)ethylcarbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19649665
methyl 2-(ethylcarbamothioylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 19650606
methyl 2-[(3,4-dimethylphenyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19687183
methyl 2-[(3,4-dichlorophenyl)methylcarbamothioylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 19649425
methyl 2-[(4-methylphenyl)methylcarbamothioylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 19649326

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of methyl 2-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 19677216) is methyl 2-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is COC(=O)c1c(NC(=S)Nc2cnn(Cc3ccc(F)cc3)c2)sc2c1CCCC2.
What is the InChIKey of methyl 2-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is KOYSXEAZBXUIPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O2S2/c1-28-20(27)18-16-4-2-3-5-17(16)30-19(18)25-21(29)24-15-10-23-26(12-15)11-13-6-8-14(22)9-7-13/h6-10,12H,2-5,11H2,1H3,(H2,24,25,29).
What are the key properties of methyl 2-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
methyl 2-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 444.56 g/mol, XLogP of 4.61, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 19677216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).