[(2S)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 3-ethoxy-4-methoxybenzoate

C18H20N2O6S — CID 8985455

IUPAC[(2S)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 3-ethoxy-4-methoxybenzoate
SMILESCCOc1cc(C(=O)O[C@@H](C)C(=O)Nc2sccc2C(N)=O)ccc1OC
InChIInChI=1S/C18H20N2O6S/c1-4-25-14-9-11(5-6-13(14)24-3)18(23)26-10(2)16(22)20-17-12(15(19)21)7-8-27-17/h5-10H,4H2,1-3H3,(H2,19,21)(H,20,22)/t10-/m0/s1
InChIKeyRBWRXIPROYSGSF-JTQLQIEISA-N
MW392.43 g/mol
LogP2.44
Rot. Bonds8

About [(2S)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 3-ethoxy-4-methoxybenzoate

[(2S)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 3-ethoxy-4-methoxybenzoate (PubChem CID 8985455) has the molecular formula C18H20N2O6S and a molecular weight of 392.43 g/mol. Its IUPAC name is [(2S)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 3-ethoxy-4-methoxybenzoate.

Molecular Properties

Compound Name[(2S)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 3-ethoxy-4-methoxybenzoate
PubChem CID8985455
Molecular FormulaC18H20N2O6S
Molecular Weight392.43 g/mol
Exact Mass392.10
IUPAC Name[(2S)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 3-ethoxy-4-methoxybenzoate
SMILESCCOc1cc(C(=O)O[C@@H](C)C(=O)Nc2sccc2C(N)=O)ccc1OC
InChIInChI=1S/C18H20N2O6S/c1-4-25-14-9-11(5-6-13(14)24-3)18(23)26-10(2)16(22)20-17-12(15(19)21)7-8-27-17/h5-10H,4H2,1-3H3,(H2,19,21)(H,20,22)/t10-/m0/s1
InChIKeyRBWRXIPROYSGSF-JTQLQIEISA-N
XLogP2.44
TPSA116.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.43
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

[(2R)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 3-fluoro-4-methoxybenzoate
CID 9310120
[1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2-[(3,4-diethoxybenzoyl)amino]acetate
CID 46620234
[1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 3-chloro-5-ethoxy-4-propoxybenzoate
CID 43015037
[(2R)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 3-methoxybenzoate
CID 41259825
[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 3,4-diethoxybenzoate
CID 2561770
[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-ethoxy-4-methoxybenzoate
CID 7903241
[(2S)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] benzoate
CID 25387908
[(2S)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 1,3-benzodioxole-5-carboxylate
CID 41013599
[1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2-hydroxy-3-methoxybenzoate
CID 43014617
[(2R)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 3-ethoxy-4-methoxybenzoate
CID 8985463
[(2S)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 4-(trifluoromethoxy)benzoate
CID 8958451
[(2S)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 3-ethoxy-4-methoxybenzoate
CID 8985472

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 3-ethoxy-4-methoxybenzoate?
The IUPAC name of [(2S)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 3-ethoxy-4-methoxybenzoate (CID 8985455) is [(2S)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 3-ethoxy-4-methoxybenzoate.
What is the SMILES notation for [(2S)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 3-ethoxy-4-methoxybenzoate?
The canonical SMILES for [(2S)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 3-ethoxy-4-methoxybenzoate is CCOc1cc(C(=O)O[C@@H](C)C(=O)Nc2sccc2C(N)=O)ccc1OC.
What is the InChIKey of [(2S)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 3-ethoxy-4-methoxybenzoate?
The InChIKey is RBWRXIPROYSGSF-JTQLQIEISA-N. The full InChI is InChI=1S/C18H20N2O6S/c1-4-25-14-9-11(5-6-13(14)24-3)18(23)26-10(2)16(22)20-17-12(15(19)21)7-8-27-17/h5-10H,4H2,1-3H3,(H2,19,21)(H,20,22)/t10-/m0/s1.
What are the key properties of [(2S)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 3-ethoxy-4-methoxybenzoate?
[(2S)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 3-ethoxy-4-methoxybenzoate has a molecular weight of 392.43 g/mol, XLogP of 2.44, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 3-ethoxy-4-methoxybenzoate is sourced from PubChem (CID 8985455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).