methyl 2-[[4-chloro-3-(trifluoromethyl)phenyl]carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

C17H14ClF3N2O2S2 — CID 19676668

IUPACmethyl 2-[[4-chloro-3-(trifluoromethyl)phenyl]carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=S)Nc2ccc(Cl)c(C(F)(F)F)c2)sc2c1CCC2
InChIInChI=1S/C17H14ClF3N2O2S2/c1-25-15(24)13-9-3-2-4-12(9)27-14(13)23-16(26)22-8-5-6-11(18)10(7-8)17(19,20)21/h5-7H,2-4H2,1H3,(H2,22,23,26)
InChIKeyAKUNWNNLIAVPIC-UHFFFAOYSA-N
MW434.89 g/mol
LogP5.50
Rot. Bonds3

About methyl 2-[[4-chloro-3-(trifluoromethyl)phenyl]carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

methyl 2-[[4-chloro-3-(trifluoromethyl)phenyl]carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (PubChem CID 19676668) has the molecular formula C17H14ClF3N2O2S2 and a molecular weight of 434.89 g/mol. Its IUPAC name is methyl 2-[[4-chloro-3-(trifluoromethyl)phenyl]carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[4-chloro-3-(trifluoromethyl)phenyl]carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
PubChem CID19676668
Molecular FormulaC17H14ClF3N2O2S2
Molecular Weight434.89 g/mol
Exact Mass434.01
IUPAC Namemethyl 2-[[4-chloro-3-(trifluoromethyl)phenyl]carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=S)Nc2ccc(Cl)c(C(F)(F)F)c2)sc2c1CCC2
InChIInChI=1S/C17H14ClF3N2O2S2/c1-25-15(24)13-9-3-2-4-12(9)27-14(13)23-16(26)22-8-5-6-11(18)10(7-8)17(19,20)21/h5-7H,2-4H2,1H3,(H2,22,23,26)
InChIKeyAKUNWNNLIAVPIC-UHFFFAOYSA-N
XLogP5.50
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.89
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 19649274
methyl 2-[(3,4-dimethylphenyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19687183
methyl 2-[[2-oxo-4-(trifluoromethyl)chromen-7-yl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19680277
methyl 2-(1,3-benzodioxol-5-ylcarbamothioylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 3301608
methyl 2-[[4-chloro-3-(trifluoromethyl)phenyl]carbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 19676680
methyl 2-[(4-nitrophenyl)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 17299758
methyl 2-[(3,4-dichlorophenyl)carbamoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 4223997
methyl 2-[(3,4-dichlorophenyl)methylcarbamothioylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 19649425
methyl 2-[(2,4-dichlorophenyl)methylcarbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 19649620
methyl 2-[(2-methylphenyl)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 8660198
methyl 2-[(4-bromo-3-chlorophenyl)carbamothioylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19687669
methyl 2-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 19680493

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-chloro-3-(trifluoromethyl)phenyl]carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The IUPAC name of methyl 2-[[4-chloro-3-(trifluoromethyl)phenyl]carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (CID 19676668) is methyl 2-[[4-chloro-3-(trifluoromethyl)phenyl]carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[4-chloro-3-(trifluoromethyl)phenyl]carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[4-chloro-3-(trifluoromethyl)phenyl]carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is COC(=O)c1c(NC(=S)Nc2ccc(Cl)c(C(F)(F)F)c2)sc2c1CCC2.
What is the InChIKey of methyl 2-[[4-chloro-3-(trifluoromethyl)phenyl]carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The InChIKey is AKUNWNNLIAVPIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClF3N2O2S2/c1-25-15(24)13-9-3-2-4-12(9)27-14(13)23-16(26)22-8-5-6-11(18)10(7-8)17(19,20)21/h5-7H,2-4H2,1H3,(H2,22,23,26).
What are the key properties of methyl 2-[[4-chloro-3-(trifluoromethyl)phenyl]carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
methyl 2-[[4-chloro-3-(trifluoromethyl)phenyl]carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate has a molecular weight of 434.89 g/mol, XLogP of 5.50, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-chloro-3-(trifluoromethyl)phenyl]carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is sourced from PubChem (CID 19676668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).