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[(2S)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 3-thiophen-3-ylpropanoate

C17H18ClNO3S — CID 8959371

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC[(2S)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 3-thiophen-3-ylpropanoate
SMILESCc1ccc(Cl)cc1NC(=O)[C@H](C)OC(=O)CCc1ccsc1
InChIInChI=1S/C17H18ClNO3S/c1-11-3-5-14(18)9-15(11)19-17(21)12(2)22-16(20)6-4-13-7-8-23-10-13/h3,5,7-10,12H,4,6H2,1-2H3,(H,19,21)/t12-/m0/s1
InChIKeyHTESPBPPFUKUGI-LBPRGKRZSA-N
MW351.86 g/mol
LogP4.21
Rot. Bonds6

About [(2S)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 3-thiophen-3-ylpropanoate

[(2S)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 3-thiophen-3-ylpropanoate (PubChem CID 8959371) has the molecular formula C17H18ClNO3S and a molecular weight of 351.86 g/mol. Its IUPAC name is [(2S)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 3-thiophen-3-ylpropanoate.

Molecular Properties

Compound Name[(2S)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 3-thiophen-3-ylpropanoate
PubChem CID8959371
Molecular FormulaC17H18ClNO3S
Molecular Weight351.86 g/mol
Exact Mass351.07
IUPAC Name[(2S)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 3-thiophen-3-ylpropanoate
SMILESCc1ccc(Cl)cc1NC(=O)[C@H](C)OC(=O)CCc1ccsc1
InChIInChI=1S/C17H18ClNO3S/c1-11-3-5-14(18)9-15(11)19-17(21)12(2)22-16(20)6-4-13-7-8-23-10-13/h3,5,7-10,12H,4,6H2,1-2H3,(H,19,21)/t12-/m0/s1
InChIKeyHTESPBPPFUKUGI-LBPRGKRZSA-N
XLogP4.21
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.86
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 3-thiophen-3-ylpropanoate?
The IUPAC name of [(2S)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 3-thiophen-3-ylpropanoate (CID 8959371) is [(2S)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 3-thiophen-3-ylpropanoate.
What is the SMILES notation for [(2S)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 3-thiophen-3-ylpropanoate?
The canonical SMILES for [(2S)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 3-thiophen-3-ylpropanoate is Cc1ccc(Cl)cc1NC(=O)[C@H](C)OC(=O)CCc1ccsc1.
What is the InChIKey of [(2S)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 3-thiophen-3-ylpropanoate?
The InChIKey is HTESPBPPFUKUGI-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H18ClNO3S/c1-11-3-5-14(18)9-15(11)19-17(21)12(2)22-16(20)6-4-13-7-8-23-10-13/h3,5,7-10,12H,4,6H2,1-2H3,(H,19,21)/t12-/m0/s1.
What are the key properties of [(2S)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 3-thiophen-3-ylpropanoate?
[(2S)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 3-thiophen-3-ylpropanoate has a molecular weight of 351.86 g/mol, XLogP of 4.21, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 3-thiophen-3-ylpropanoate is sourced from PubChem (CID 8959371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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