[(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate

C17H15Cl2NO3S — CID 7623566

IUPAC[(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
SMILESC[C@H](OC(=O)c1cc2c(s1)CCC2)C(=O)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C17H15Cl2NO3S/c1-9(16(21)20-13-6-5-11(18)8-12(13)19)23-17(22)15-7-10-3-2-4-14(10)24-15/h5-9H,2-4H2,1H3,(H,20,21)/t9-/m0/s1
InChIKeyPGTPGNGBOFQTPP-VIFPVBQESA-N
MW384.28 g/mol
LogP4.73
Rot. Bonds4

About [(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate

[(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate (PubChem CID 7623566) has the molecular formula C17H15Cl2NO3S and a molecular weight of 384.28 g/mol. Its IUPAC name is [(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
PubChem CID7623566
Molecular FormulaC17H15Cl2NO3S
Molecular Weight384.28 g/mol
Exact Mass383.01
IUPAC Name[(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
SMILESC[C@H](OC(=O)c1cc2c(s1)CCC2)C(=O)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C17H15Cl2NO3S/c1-9(16(21)20-13-6-5-11(18)8-12(13)19)23-17(22)15-7-10-3-2-4-14(10)24-15/h5-9H,2-4H2,1H3,(H,20,21)/t9-/m0/s1
InChIKeyPGTPGNGBOFQTPP-VIFPVBQESA-N
XLogP4.73
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.28
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
CID 3965010
[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
CID 7649981
[(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
CID 8850806
[(2R)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 8000579
[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
CID 7351931
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7238358
N-(2,4-dichlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 7788310
[1-(4-ethylanilino)-1-oxopropan-2-yl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
CID 16505585
(1-anilino-1-oxopropan-2-yl) 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
CID 16509431
[1-(2,4-dichloroanilino)-1-oxopropan-2-yl] thiophene-2-carboxylate
CID 4266823
[(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] benzoate
CID 2516751
[1-(2-ethoxyanilino)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 23999658

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate?
The IUPAC name of [(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate (CID 7623566) is [(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate.
What is the SMILES notation for [(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate?
The canonical SMILES for [(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate is C[C@H](OC(=O)c1cc2c(s1)CCC2)C(=O)Nc1ccc(Cl)cc1Cl.
What is the InChIKey of [(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate?
The InChIKey is PGTPGNGBOFQTPP-VIFPVBQESA-N. The full InChI is InChI=1S/C17H15Cl2NO3S/c1-9(16(21)20-13-6-5-11(18)8-12(13)19)23-17(22)15-7-10-3-2-4-14(10)24-15/h5-9H,2-4H2,1H3,(H,20,21)/t9-/m0/s1.
What are the key properties of [(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate?
[(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate has a molecular weight of 384.28 g/mol, XLogP of 4.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate is sourced from PubChem (CID 7623566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).