methyl 5-benzyl-2-[(4-chloro-2-fluorophenyl)carbamothioylamino]thiophene-3-carboxylate

C20H16ClFN2O2S2 — CID 2212579

IUPACmethyl 5-benzyl-2-[(4-chloro-2-fluorophenyl)carbamothioylamino]thiophene-3-carboxylate
SMILESCOC(=O)c1cc(Cc2ccccc2)sc1NC(=S)Nc1ccc(Cl)cc1F
InChIInChI=1S/C20H16ClFN2O2S2/c1-26-19(25)15-11-14(9-12-5-3-2-4-6-12)28-18(15)24-20(27)23-17-8-7-13(21)10-16(17)22/h2-8,10-11H,9H2,1H3,(H2,23,24,27)
InChIKeyYECOXFYGWKNVDA-UHFFFAOYSA-N
MW434.95 g/mol
LogP5.73
Rot. Bonds5

About methyl 5-benzyl-2-[(4-chloro-2-fluorophenyl)carbamothioylamino]thiophene-3-carboxylate

methyl 5-benzyl-2-[(4-chloro-2-fluorophenyl)carbamothioylamino]thiophene-3-carboxylate (PubChem CID 2212579) has the molecular formula C20H16ClFN2O2S2 and a molecular weight of 434.95 g/mol. Its IUPAC name is methyl 5-benzyl-2-[(4-chloro-2-fluorophenyl)carbamothioylamino]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-benzyl-2-[(4-chloro-2-fluorophenyl)carbamothioylamino]thiophene-3-carboxylate
PubChem CID2212579
Molecular FormulaC20H16ClFN2O2S2
Molecular Weight434.95 g/mol
Exact Mass434.03
IUPAC Namemethyl 5-benzyl-2-[(4-chloro-2-fluorophenyl)carbamothioylamino]thiophene-3-carboxylate
SMILESCOC(=O)c1cc(Cc2ccccc2)sc1NC(=S)Nc1ccc(Cl)cc1F
InChIInChI=1S/C20H16ClFN2O2S2/c1-26-19(25)15-11-14(9-12-5-3-2-4-6-12)28-18(15)24-20(27)23-17-8-7-13(21)10-16(17)22/h2-8,10-11H,9H2,1H3,(H2,23,24,27)
InChIKeyYECOXFYGWKNVDA-UHFFFAOYSA-N
XLogP5.73
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.95
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 5-benzyl-2-[(4-chloro-2-fluorophenyl)carbamothioylamino]thiophene-3-carboxylate?
The IUPAC name of methyl 5-benzyl-2-[(4-chloro-2-fluorophenyl)carbamothioylamino]thiophene-3-carboxylate (CID 2212579) is methyl 5-benzyl-2-[(4-chloro-2-fluorophenyl)carbamothioylamino]thiophene-3-carboxylate.
What is the SMILES notation for methyl 5-benzyl-2-[(4-chloro-2-fluorophenyl)carbamothioylamino]thiophene-3-carboxylate?
The canonical SMILES for methyl 5-benzyl-2-[(4-chloro-2-fluorophenyl)carbamothioylamino]thiophene-3-carboxylate is COC(=O)c1cc(Cc2ccccc2)sc1NC(=S)Nc1ccc(Cl)cc1F.
What is the InChIKey of methyl 5-benzyl-2-[(4-chloro-2-fluorophenyl)carbamothioylamino]thiophene-3-carboxylate?
The InChIKey is YECOXFYGWKNVDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClFN2O2S2/c1-26-19(25)15-11-14(9-12-5-3-2-4-6-12)28-18(15)24-20(27)23-17-8-7-13(21)10-16(17)22/h2-8,10-11H,9H2,1H3,(H2,23,24,27).
What are the key properties of methyl 5-benzyl-2-[(4-chloro-2-fluorophenyl)carbamothioylamino]thiophene-3-carboxylate?
methyl 5-benzyl-2-[(4-chloro-2-fluorophenyl)carbamothioylamino]thiophene-3-carboxylate has a molecular weight of 434.95 g/mol, XLogP of 5.73, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-benzyl-2-[(4-chloro-2-fluorophenyl)carbamothioylamino]thiophene-3-carboxylate is sourced from PubChem (CID 2212579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).