[1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 3-(thiophene-2-carbonylamino)propanoate

C18H19ClN2O4S — CID 46630076

IUPAC[1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 3-(thiophene-2-carbonylamino)propanoate
SMILESCC(OC(=O)CCNC(=O)c1cccs1)C(=O)NCc1ccccc1Cl
InChIInChI=1S/C18H19ClN2O4S/c1-12(17(23)21-11-13-5-2-3-6-14(13)19)25-16(22)8-9-20-18(24)15-7-4-10-26-15/h2-7,10,12H,8-9,11H2,1H3,(H,20,24)(H,21,23)
InChIKeySIPBHBCSXACMTO-UHFFFAOYSA-N
MW394.88 g/mol
LogP2.77
Rot. Bonds8

About [1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 3-(thiophene-2-carbonylamino)propanoate

[1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 3-(thiophene-2-carbonylamino)propanoate (PubChem CID 46630076) has the molecular formula C18H19ClN2O4S and a molecular weight of 394.88 g/mol. Its IUPAC name is [1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 3-(thiophene-2-carbonylamino)propanoate.

Molecular Properties

Compound Name[1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 3-(thiophene-2-carbonylamino)propanoate
PubChem CID46630076
Molecular FormulaC18H19ClN2O4S
Molecular Weight394.88 g/mol
Exact Mass394.08
IUPAC Name[1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 3-(thiophene-2-carbonylamino)propanoate
SMILESCC(OC(=O)CCNC(=O)c1cccs1)C(=O)NCc1ccccc1Cl
InChIInChI=1S/C18H19ClN2O4S/c1-12(17(23)21-11-13-5-2-3-6-14(13)19)25-16(22)8-9-20-18(24)15-7-4-10-26-15/h2-7,10,12H,8-9,11H2,1H3,(H,20,24)(H,21,23)
InChIKeySIPBHBCSXACMTO-UHFFFAOYSA-N
XLogP2.77
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.88
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 51298987
2-(2-chlorophenoxy)ethyl 3-(thiophene-2-carbonylamino)propanoate
CID 31741424
[(2R)-1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 3-(2-ethoxyphenyl)propanoate
CID 9384511
[(2R)-1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 2-phenylsulfanylacetate
CID 8948018
[(2R)-1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] thiophene-3-carboxylate
CID 9383453
[2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 3-(thiophene-2-carbonylamino)propanoate
CID 35294378
methyl 3-(2-chlorophenyl)-3-[3-(thiophene-2-carbonylamino)propanoylamino]propanoate
CID 51256884
[1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 3-(1H-indol-3-yl)propanoate
CID 55418939
N-[3-[2-(2-chlorophenoxy)ethyl-methylamino]-3-oxopropyl]thiophene-2-carboxamide
CID 18119353
[1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 4-iodobenzoate
CID 55417735
N-[(2-chlorophenyl)methyl]-2-(thiophene-2-carbonyl)benzamide
CID 9401366
N-[2-[(2,2-dichloroacetyl)amino]ethyl]thiophene-2-carboxamide
CID 108573968

Frequently Asked Questions

What is the IUPAC name of [1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 3-(thiophene-2-carbonylamino)propanoate?
The IUPAC name of [1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 3-(thiophene-2-carbonylamino)propanoate (CID 46630076) is [1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 3-(thiophene-2-carbonylamino)propanoate.
What is the SMILES notation for [1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 3-(thiophene-2-carbonylamino)propanoate?
The canonical SMILES for [1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 3-(thiophene-2-carbonylamino)propanoate is CC(OC(=O)CCNC(=O)c1cccs1)C(=O)NCc1ccccc1Cl.
What is the InChIKey of [1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 3-(thiophene-2-carbonylamino)propanoate?
The InChIKey is SIPBHBCSXACMTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O4S/c1-12(17(23)21-11-13-5-2-3-6-14(13)19)25-16(22)8-9-20-18(24)15-7-4-10-26-15/h2-7,10,12H,8-9,11H2,1H3,(H,20,24)(H,21,23).
What are the key properties of [1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 3-(thiophene-2-carbonylamino)propanoate?
[1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 3-(thiophene-2-carbonylamino)propanoate has a molecular weight of 394.88 g/mol, XLogP of 2.77, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 3-(thiophene-2-carbonylamino)propanoate is sourced from PubChem (CID 46630076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).