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

C17H18ClNO3S — CID 8959371

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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Related Compounds

[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 3-thiophen-3-ylpropanoate
CID 8611663
[(2R)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 3-thiophen-3-ylpropanoate
CID 8959358
[1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 3-thiophen-3-ylpropanoate
CID 55373512
[(2R)-1-oxo-1-(2-phenylanilino)propan-2-yl] 3-thiophen-3-ylpropanoate
CID 8654468
[(2R)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 2-(4-methylphenyl)acetate
CID 9063158
[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 3-thiophen-3-ylpropanoate
CID 8611314
[(2S)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 3-thiophen-3-ylpropanoate
CID 8959386
[(2R)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 6-(carbamoylamino)hexanoate
CID 9308290
[1-(3-acetylanilino)-1-oxopropan-2-yl] 3-thiophen-3-ylpropanoate
CID 46814821
[(2S)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 3-(thiophen-2-ylsulfonylamino)propanoate
CID 27456306
[(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)propanoate
CID 8553032
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 3-thiophen-3-ylpropanoate
CID 8654696

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).