[(2S)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2-hydroxy-4-methylbenzoate

C16H16N2O5S — CID 8550118

IUPAC[(2S)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2-hydroxy-4-methylbenzoate
SMILESCc1ccc(C(=O)O[C@@H](C)C(=O)Nc2sccc2C(N)=O)c(O)c1
InChIInChI=1S/C16H16N2O5S/c1-8-3-4-10(12(19)7-8)16(22)23-9(2)14(21)18-15-11(13(17)20)5-6-24-15/h3-7,9,19H,1-2H3,(H2,17,20)(H,18,21)/t9-/m0/s1
InChIKeySTCUQXXKZZBRBH-VIFPVBQESA-N
MW348.38 g/mol
LogP2.05
Rot. Bonds5

About [(2S)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2-hydroxy-4-methylbenzoate

[(2S)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2-hydroxy-4-methylbenzoate (PubChem CID 8550118) has the molecular formula C16H16N2O5S and a molecular weight of 348.38 g/mol. Its IUPAC name is [(2S)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2-hydroxy-4-methylbenzoate.

Molecular Properties

Compound Name[(2S)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2-hydroxy-4-methylbenzoate
PubChem CID8550118
Molecular FormulaC16H16N2O5S
Molecular Weight348.38 g/mol
Exact Mass348.08
IUPAC Name[(2S)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2-hydroxy-4-methylbenzoate
SMILESCc1ccc(C(=O)O[C@@H](C)C(=O)Nc2sccc2C(N)=O)c(O)c1
InChIInChI=1S/C16H16N2O5S/c1-8-3-4-10(12(19)7-8)16(22)23-9(2)14(21)18-15-11(13(17)20)5-6-24-15/h3-7,9,19H,1-2H3,(H2,17,20)(H,18,21)/t9-/m0/s1
InChIKeySTCUQXXKZZBRBH-VIFPVBQESA-N
XLogP2.05
TPSA118.72 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.38
LogP ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze [(2S)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2-hydroxy-4-methylbenzoate with MolForge

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Related Compounds

[(2S)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 2-hydroxy-4-methylbenzoate
CID 8550104
[(2S)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2-hydroxy-3-methylbenzoate
CID 41325155
[1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2-amino-4-fluorobenzoate
CID 17392567
[(2S)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 6-methyl-4-oxochromene-2-carboxylate
CID 9384446
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-hydroxy-4-methylbenzoate
CID 7567606
[(2S)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2-chlorobenzoate
CID 40820884
[(2S)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] benzoate
CID 25387908
[1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2,4-dichloro-5-fluorobenzoate
CID 55423548
[(2S)-1-amino-1-oxopropan-2-yl] 2-hydroxy-4-methylbenzoate
CID 7568080
[(2R)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-hydroxy-4-methylbenzoate
CID 8549258
[1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2-hydroxy-3-methoxybenzoate
CID 43014617
[(2R)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] naphthalene-1-carboxylate
CID 41090633

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2-hydroxy-4-methylbenzoate?
The IUPAC name of [(2S)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2-hydroxy-4-methylbenzoate (CID 8550118) is [(2S)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2-hydroxy-4-methylbenzoate.
What is the SMILES notation for [(2S)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2-hydroxy-4-methylbenzoate?
The canonical SMILES for [(2S)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2-hydroxy-4-methylbenzoate is Cc1ccc(C(=O)O[C@@H](C)C(=O)Nc2sccc2C(N)=O)c(O)c1.
What is the InChIKey of [(2S)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2-hydroxy-4-methylbenzoate?
The InChIKey is STCUQXXKZZBRBH-VIFPVBQESA-N. The full InChI is InChI=1S/C16H16N2O5S/c1-8-3-4-10(12(19)7-8)16(22)23-9(2)14(21)18-15-11(13(17)20)5-6-24-15/h3-7,9,19H,1-2H3,(H2,17,20)(H,18,21)/t9-/m0/s1.
What are the key properties of [(2S)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2-hydroxy-4-methylbenzoate?
[(2S)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2-hydroxy-4-methylbenzoate has a molecular weight of 348.38 g/mol, XLogP of 2.05, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2-hydroxy-4-methylbenzoate is sourced from PubChem (CID 8550118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).