methyl 2-[[2-oxo-4-(trifluoromethyl)chromen-7-yl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C21H17F3N2O4S2 — CID 19680277

IUPACmethyl 2-[[2-oxo-4-(trifluoromethyl)chromen-7-yl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=S)Nc2ccc3c(C(F)(F)F)cc(=O)oc3c2)sc2c1CCCC2
InChIInChI=1S/C21H17F3N2O4S2/c1-29-19(28)17-12-4-2-3-5-15(12)32-18(17)26-20(31)25-10-6-7-11-13(21(22,23)24)9-16(27)30-14(11)8-10/h6-9H,2-5H2,1H3,(H2,25,26,31)
InChIKeyYTKRJCXWHXIZIO-UHFFFAOYSA-N
MW482.51 g/mol
LogP5.35
Rot. Bonds3

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

methyl 2-[[2-oxo-4-(trifluoromethyl)chromen-7-yl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 19680277) has the molecular formula C21H17F3N2O4S2 and a molecular weight of 482.51 g/mol. Its IUPAC name is methyl 2-[[2-oxo-4-(trifluoromethyl)chromen-7-yl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-oxo-4-(trifluoromethyl)chromen-7-yl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID19680277
Molecular FormulaC21H17F3N2O4S2
Molecular Weight482.51 g/mol
Exact Mass482.06
IUPAC Namemethyl 2-[[2-oxo-4-(trifluoromethyl)chromen-7-yl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=S)Nc2ccc3c(C(F)(F)F)cc(=O)oc3c2)sc2c1CCCC2
InChIInChI=1S/C21H17F3N2O4S2/c1-29-19(28)17-12-4-2-3-5-15(12)32-18(17)26-20(31)25-10-6-7-11-13(21(22,23)24)9-16(27)30-14(11)8-10/h6-9H,2-5H2,1H3,(H2,25,26,31)
InChIKeyYTKRJCXWHXIZIO-UHFFFAOYSA-N
XLogP5.35
TPSA80.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.51
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[[4-chloro-3-(trifluoromethyl)phenyl]carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 19676668
methyl 2-[(3,4-dimethylphenyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19687183
methyl 2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 19649274
methyl 2-(1,3-benzodioxol-5-ylcarbamothioylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 3301608
methyl 2-[(4-nitrophenyl)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 17299758
1-(2-methoxy-5-methylphenyl)-3-[2-oxo-4-(trifluoromethyl)chromen-7-yl]thiourea
CID 19680238
methyl 2-[[2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19317585
methyl 2-[(4-fluorophenyl)methylcarbamothioylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 19649346
methyl 2-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 19680493
methyl 2-[(4-fluorobenzoyl)carbamothioylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 23934088
methyl 2-[(4-methylphenyl)methylcarbamothioylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 19649326
methyl 2-[[3-nitro-5-(2,2,2-trifluoroethoxy)phenyl]carbamothioylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 19678276

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-oxo-4-(trifluoromethyl)chromen-7-yl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of methyl 2-[[2-oxo-4-(trifluoromethyl)chromen-7-yl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 19680277) is methyl 2-[[2-oxo-4-(trifluoromethyl)chromen-7-yl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[2-oxo-4-(trifluoromethyl)chromen-7-yl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[2-oxo-4-(trifluoromethyl)chromen-7-yl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is COC(=O)c1c(NC(=S)Nc2ccc3c(C(F)(F)F)cc(=O)oc3c2)sc2c1CCCC2.
What is the InChIKey of methyl 2-[[2-oxo-4-(trifluoromethyl)chromen-7-yl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is YTKRJCXWHXIZIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N2O4S2/c1-29-19(28)17-12-4-2-3-5-15(12)32-18(17)26-20(31)25-10-6-7-11-13(21(22,23)24)9-16(27)30-14(11)8-10/h6-9H,2-5H2,1H3,(H2,25,26,31).
What are the key properties of methyl 2-[[2-oxo-4-(trifluoromethyl)chromen-7-yl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
methyl 2-[[2-oxo-4-(trifluoromethyl)chromen-7-yl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 482.51 g/mol, XLogP of 5.35, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-oxo-4-(trifluoromethyl)chromen-7-yl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 19680277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).