[1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate

C19H21ClN2O3S — CID 16514399

IUPAC[1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
SMILESCCC1CCc2sc(C(=O)OC(C)C(=O)Nc3ccc(Cl)cn3)cc2C1
InChIInChI=1S/C19H21ClN2O3S/c1-3-12-4-6-15-13(8-12)9-16(26-15)19(24)25-11(2)18(23)22-17-7-5-14(20)10-21-17/h5,7,9-12H,3-4,6,8H2,1-2H3,(H,21,22,23)
InChIKeyFANMKAZVLNYVOW-UHFFFAOYSA-N
MW392.91 g/mol
LogP4.50
Rot. Bonds5

About [1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate

[1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate (PubChem CID 16514399) has the molecular formula C19H21ClN2O3S and a molecular weight of 392.91 g/mol. Its IUPAC name is [1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
PubChem CID16514399
Molecular FormulaC19H21ClN2O3S
Molecular Weight392.91 g/mol
Exact Mass392.10
IUPAC Name[1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
SMILESCCC1CCc2sc(C(=O)OC(C)C(=O)Nc3ccc(Cl)cn3)cc2C1
InChIInChI=1S/C19H21ClN2O3S/c1-3-12-4-6-15-13(8-12)9-16(26-15)19(24)25-11(2)18(23)22-17-7-5-14(20)10-21-17/h5,7,9-12H,3-4,6,8H2,1-2H3,(H,21,22,23)
InChIKeyFANMKAZVLNYVOW-UHFFFAOYSA-N
XLogP4.50
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.91
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate with MolForge

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Related Compounds

[(2R)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] (5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 8951150
[(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] (5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 8951209
[(2R)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] (5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 8954270
[(2S)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] benzoate
CID 2517073
[(2R)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2,3-dihydro-1H-indene-5-carboxylate
CID 9010460
[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7401577
[(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-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] (5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 8951122
[(2S)-1-(2-ethoxyanilino)-1-oxopropan-2-yl] (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 8984876
[(2S)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 5-nitrothiophene-2-carboxylate
CID 2613438
[(2S)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-chloro-2-fluorobenzoate
CID 8664111
[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl] (5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 8984777

Frequently Asked Questions

What is the IUPAC name of [1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The IUPAC name of [1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate (CID 16514399) is [1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The canonical SMILES for [1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate is CCC1CCc2sc(C(=O)OC(C)C(=O)Nc3ccc(Cl)cn3)cc2C1.
What is the InChIKey of [1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The InChIKey is FANMKAZVLNYVOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN2O3S/c1-3-12-4-6-15-13(8-12)9-16(26-15)19(24)25-11(2)18(23)22-17-7-5-14(20)10-21-17/h5,7,9-12H,3-4,6,8H2,1-2H3,(H,21,22,23).
What are the key properties of [1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
[1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate has a molecular weight of 392.91 g/mol, XLogP of 4.50, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 16514399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).