3-chloro-N-[(4-fluorophenyl)carbamothioyl]-6-methoxy-1-benzothiophene-2-carboxamide

C17H12ClFN2O2S2 — CID 3396055

IUPAC3-chloro-N-[(4-fluorophenyl)carbamothioyl]-6-methoxy-1-benzothiophene-2-carboxamide
SMILESCOc1ccc2c(Cl)c(C(=O)NC(=S)Nc3ccc(F)cc3)sc2c1
InChIInChI=1S/C17H12ClFN2O2S2/c1-23-11-6-7-12-13(8-11)25-15(14(12)18)16(22)21-17(24)20-10-4-2-9(19)3-5-10/h2-8H,1H3,(H2,20,21,22,24)
InChIKeySHQGILJBVGOZFA-UHFFFAOYSA-N
MW394.88 g/mol
LogP4.83
Rot. Bonds3

About 3-chloro-N-[(4-fluorophenyl)carbamothioyl]-6-methoxy-1-benzothiophene-2-carboxamide

3-chloro-N-[(4-fluorophenyl)carbamothioyl]-6-methoxy-1-benzothiophene-2-carboxamide (PubChem CID 3396055) has the molecular formula C17H12ClFN2O2S2 and a molecular weight of 394.88 g/mol. Its IUPAC name is 3-chloro-N-[(4-fluorophenyl)carbamothioyl]-6-methoxy-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[(4-fluorophenyl)carbamothioyl]-6-methoxy-1-benzothiophene-2-carboxamide
PubChem CID3396055
Molecular FormulaC17H12ClFN2O2S2
Molecular Weight394.88 g/mol
Exact Mass394.00
IUPAC Name3-chloro-N-[(4-fluorophenyl)carbamothioyl]-6-methoxy-1-benzothiophene-2-carboxamide
SMILESCOc1ccc2c(Cl)c(C(=O)NC(=S)Nc3ccc(F)cc3)sc2c1
InChIInChI=1S/C17H12ClFN2O2S2/c1-23-11-6-7-12-13(8-11)25-15(14(12)18)16(22)21-17(24)20-10-4-2-9(19)3-5-10/h2-8H,1H3,(H2,20,21,22,24)
InChIKeySHQGILJBVGOZFA-UHFFFAOYSA-N
XLogP4.83
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.88
LogP ≤ 54.83
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

3-chloro-N-[[4-(diethylamino)phenyl]carbamothioyl]-6-methoxy-1-benzothiophene-2-carboxamide
CID 3395981
3-chloro-6-methoxy-N-[(phenylcarbamoylamino)carbamothioyl]-1-benzothiophene-2-carboxamide
CID 4513458
N-[[(4-benzamidobenzoyl)amino]carbamothioyl]-3-chloro-6-methoxy-1-benzothiophene-2-carboxamide
CID 3301189
methyl 4-[(3-chloro-6-methoxy-1-benzothiophene-2-carbonyl)amino]benzoate
CID 4514231
3-chloro-N-[(cyclopropanecarbonylamino)carbamothioyl]-6-methoxy-1-benzothiophene-2-carboxamide
CID 4514085
3-chloro-6-methoxy-N-[[(4-methylbenzoyl)amino]carbamothioyl]-1-benzothiophene-2-carboxamide
CID 4513616
3-chloro-N-[[[4-(cyclohexanecarbonylamino)benzoyl]amino]carbamothioyl]-6-methoxy-1-benzothiophene-2-carboxamide
CID 4514088
3-chloro-N-(4-ethoxyphenyl)-6-methoxy-1-benzothiophene-2-carboxamide
CID 4513992
3,6-dichloro-N-[(4-propan-2-ylphenyl)carbamothioyl]-1-benzothiophene-2-carboxamide
CID 3939700
3-chloro-N-[(4-propan-2-yloxyphenyl)carbamothioyl]-1-benzothiophene-2-carboxamide
CID 17339980
[1-(4-methoxyanilino)-1-oxopropan-2-yl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate
CID 46617448
N-(3-acetamidophenyl)-3-chloro-6-methoxy-1-benzothiophene-2-carboxamide
CID 2225268

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(4-fluorophenyl)carbamothioyl]-6-methoxy-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[(4-fluorophenyl)carbamothioyl]-6-methoxy-1-benzothiophene-2-carboxamide (CID 3396055) is 3-chloro-N-[(4-fluorophenyl)carbamothioyl]-6-methoxy-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[(4-fluorophenyl)carbamothioyl]-6-methoxy-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[(4-fluorophenyl)carbamothioyl]-6-methoxy-1-benzothiophene-2-carboxamide is COc1ccc2c(Cl)c(C(=O)NC(=S)Nc3ccc(F)cc3)sc2c1.
What is the InChIKey of 3-chloro-N-[(4-fluorophenyl)carbamothioyl]-6-methoxy-1-benzothiophene-2-carboxamide?
The InChIKey is SHQGILJBVGOZFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClFN2O2S2/c1-23-11-6-7-12-13(8-11)25-15(14(12)18)16(22)21-17(24)20-10-4-2-9(19)3-5-10/h2-8H,1H3,(H2,20,21,22,24).
What are the key properties of 3-chloro-N-[(4-fluorophenyl)carbamothioyl]-6-methoxy-1-benzothiophene-2-carboxamide?
3-chloro-N-[(4-fluorophenyl)carbamothioyl]-6-methoxy-1-benzothiophene-2-carboxamide has a molecular weight of 394.88 g/mol, XLogP of 4.83, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(4-fluorophenyl)carbamothioyl]-6-methoxy-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 3396055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).