[(2S)-1-[5-(acetamidomethyl)thiophen-2-yl]-1-oxopropan-2-yl] 1H-indazole-3-carboxylate

C18H17N3O4S — CID 41082501

IUPAC[(2S)-1-[5-(acetamidomethyl)thiophen-2-yl]-1-oxopropan-2-yl] 1H-indazole-3-carboxylate
SMILESCC(=O)NCc1ccc(C(=O)[C@H](C)OC(=O)c2n[nH]c3ccccc23)s1
InChIInChI=1S/C18H17N3O4S/c1-10(17(23)15-8-7-12(26-15)9-19-11(2)22)25-18(24)16-13-5-3-4-6-14(13)20-21-16/h3-8,10H,9H2,1-2H3,(H,19,22)(H,20,21)/t10-/m0/s1
InChIKeyOLJYZMOLLBFQQK-JTQLQIEISA-N
MW371.42 g/mol
LogP2.69
Rot. Bonds6

About [(2S)-1-[5-(acetamidomethyl)thiophen-2-yl]-1-oxopropan-2-yl] 1H-indazole-3-carboxylate

[(2S)-1-[5-(acetamidomethyl)thiophen-2-yl]-1-oxopropan-2-yl] 1H-indazole-3-carboxylate (PubChem CID 41082501) has the molecular formula C18H17N3O4S and a molecular weight of 371.42 g/mol. Its IUPAC name is [(2S)-1-[5-(acetamidomethyl)thiophen-2-yl]-1-oxopropan-2-yl] 1H-indazole-3-carboxylate.

Molecular Properties

Compound Name[(2S)-1-[5-(acetamidomethyl)thiophen-2-yl]-1-oxopropan-2-yl] 1H-indazole-3-carboxylate
PubChem CID41082501
Molecular FormulaC18H17N3O4S
Molecular Weight371.42 g/mol
Exact Mass371.09
IUPAC Name[(2S)-1-[5-(acetamidomethyl)thiophen-2-yl]-1-oxopropan-2-yl] 1H-indazole-3-carboxylate
SMILESCC(=O)NCc1ccc(C(=O)[C@H](C)OC(=O)c2n[nH]c3ccccc23)s1
InChIInChI=1S/C18H17N3O4S/c1-10(17(23)15-8-7-12(26-15)9-19-11(2)22)25-18(24)16-13-5-3-4-6-14(13)20-21-16/h3-8,10H,9H2,1-2H3,(H,19,22)(H,20,21)/t10-/m0/s1
InChIKeyOLJYZMOLLBFQQK-JTQLQIEISA-N
XLogP2.69
TPSA101.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.42
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(2S)-1-[5-(acetamidomethyl)thiophen-2-yl]-1-oxopropan-2-yl] 1H-indazole-3-carboxylate with MolForge

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Related Compounds

(1-oxo-1-phenylpropan-2-yl) 1H-indazole-3-carboxylate
CID 16578204
[1-[5-(acetamidomethyl)thiophen-2-yl]-1-oxopropan-2-yl] 2,6-dimethoxybenzoate
CID 46644557
[(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 1H-indazole-3-carboxylate
CID 25345206
[1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 1H-indazole-3-carboxylate
CID 42885407
[(2R)-1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 1H-indazole-3-carboxylate
CID 7956505
[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 1H-indazole-3-carboxylate
CID 7372650
[1-[5-(acetamidomethyl)thiophen-2-yl]-1-oxopropan-2-yl] 2-(2-chlorophenyl)acetate
CID 55448922
[(2R)-1-anilino-1-oxopropan-2-yl] 1H-indazole-3-carboxylate
CID 2630767
[1-[5-(acetamidomethyl)thiophen-2-yl]-1-oxopropan-2-yl] 5-(phenoxymethyl)furan-2-carboxylate
CID 46645247
[1-[5-(acetamidomethyl)thiophen-2-yl]-1-oxopropan-2-yl] 3,4-dimethoxybenzoate
CID 46644670
[(2R)-1-(3-chlorophenyl)-1-oxopropan-2-yl] 1H-indazole-3-carboxylate
CID 25350599
[(2R)-1-(3,4-difluorophenyl)-1-oxopropan-2-yl] 1H-indazole-3-carboxylate
CID 27010664

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[5-(acetamidomethyl)thiophen-2-yl]-1-oxopropan-2-yl] 1H-indazole-3-carboxylate?
The IUPAC name of [(2S)-1-[5-(acetamidomethyl)thiophen-2-yl]-1-oxopropan-2-yl] 1H-indazole-3-carboxylate (CID 41082501) is [(2S)-1-[5-(acetamidomethyl)thiophen-2-yl]-1-oxopropan-2-yl] 1H-indazole-3-carboxylate.
What is the SMILES notation for [(2S)-1-[5-(acetamidomethyl)thiophen-2-yl]-1-oxopropan-2-yl] 1H-indazole-3-carboxylate?
The canonical SMILES for [(2S)-1-[5-(acetamidomethyl)thiophen-2-yl]-1-oxopropan-2-yl] 1H-indazole-3-carboxylate is CC(=O)NCc1ccc(C(=O)[C@H](C)OC(=O)c2n[nH]c3ccccc23)s1.
What is the InChIKey of [(2S)-1-[5-(acetamidomethyl)thiophen-2-yl]-1-oxopropan-2-yl] 1H-indazole-3-carboxylate?
The InChIKey is OLJYZMOLLBFQQK-JTQLQIEISA-N. The full InChI is InChI=1S/C18H17N3O4S/c1-10(17(23)15-8-7-12(26-15)9-19-11(2)22)25-18(24)16-13-5-3-4-6-14(13)20-21-16/h3-8,10H,9H2,1-2H3,(H,19,22)(H,20,21)/t10-/m0/s1.
What are the key properties of [(2S)-1-[5-(acetamidomethyl)thiophen-2-yl]-1-oxopropan-2-yl] 1H-indazole-3-carboxylate?
[(2S)-1-[5-(acetamidomethyl)thiophen-2-yl]-1-oxopropan-2-yl] 1H-indazole-3-carboxylate has a molecular weight of 371.42 g/mol, XLogP of 2.69, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[5-(acetamidomethyl)thiophen-2-yl]-1-oxopropan-2-yl] 1H-indazole-3-carboxylate is sourced from PubChem (CID 41082501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).