[(2R)-1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C18H17ClFNO3S — CID 8987717

IUPAC[(2R)-1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESC[C@@H](OC(=O)c1csc2c1CCCC2)C(=O)Nc1ccc(Cl)cc1F
InChIInChI=1S/C18H17ClFNO3S/c1-10(17(22)21-15-7-6-11(19)8-14(15)20)24-18(23)13-9-25-16-5-3-2-4-12(13)16/h6-10H,2-5H2,1H3,(H,21,22)/t10-/m1/s1
InChIKeyPPJUZZVMWFTJIC-SNVBAGLBSA-N
MW381.86 g/mol
LogP4.60
Rot. Bonds4

About [(2R)-1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

[(2R)-1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 8987717) has the molecular formula C18H17ClFNO3S and a molecular weight of 381.86 g/mol. Its IUPAC name is [(2R)-1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Name[(2R)-1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID8987717
Molecular FormulaC18H17ClFNO3S
Molecular Weight381.86 g/mol
Exact Mass381.06
IUPAC Name[(2R)-1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESC[C@@H](OC(=O)c1csc2c1CCCC2)C(=O)Nc1ccc(Cl)cc1F
InChIInChI=1S/C18H17ClFNO3S/c1-10(17(22)21-15-7-6-11(19)8-14(15)20)24-18(23)13-9-25-16-5-3-2-4-12(13)16/h6-10H,2-5H2,1H3,(H,21,22)/t10-/m1/s1
InChIKeyPPJUZZVMWFTJIC-SNVBAGLBSA-N
XLogP4.60
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.86
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 8987647
[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7835308
[1-[2-chloro-5-(diethylsulfamoyl)anilino]-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 55320752
[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7830679
[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 8987711
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7835278
[1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 5-bromo-2-chlorobenzoate
CID 55417719
[(2R)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7835273
[1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 3-acetamidonaphthalene-2-carboxylate
CID 55442370
[(2R)-1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 2-hydroxy-4-methylbenzoate
CID 8549529
[1-oxo-1-(3-sulfamoylanilino)propan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 46623429
[(2R)-1-amino-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7835295

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of [(2R)-1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 8987717) is [(2R)-1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for [(2R)-1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for [(2R)-1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is C[C@@H](OC(=O)c1csc2c1CCCC2)C(=O)Nc1ccc(Cl)cc1F.
What is the InChIKey of [(2R)-1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is PPJUZZVMWFTJIC-SNVBAGLBSA-N. The full InChI is InChI=1S/C18H17ClFNO3S/c1-10(17(22)21-15-7-6-11(19)8-14(15)20)24-18(23)13-9-25-16-5-3-2-4-12(13)16/h6-10H,2-5H2,1H3,(H,21,22)/t10-/m1/s1.
What are the key properties of [(2R)-1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
[(2R)-1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 381.86 g/mol, XLogP of 4.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 8987717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).