[(2S)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] (E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoate

C18H17FN2O5S — CID 9001435

IUPAC[(2S)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] (E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C/C(=O)O[C@@H](C)C(=O)Nc2sccc2C(N)=O)cc1F
InChIInChI=1S/C18H17FN2O5S/c1-10(17(24)21-18-12(16(20)23)7-8-27-18)26-15(22)6-4-11-3-5-14(25-2)13(19)9-11/h3-10H,1-2H3,(H2,20,23)(H,21,24)/b6-4+/t10-/m0/s1
InChIKeyXZALEBGCOZKRCF-RWCYGVJQSA-N
MW392.41 g/mol
LogP2.58
Rot. Bonds7

About [(2S)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] (E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoate

[(2S)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] (E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoate (PubChem CID 9001435) has the molecular formula C18H17FN2O5S and a molecular weight of 392.41 g/mol. Its IUPAC name is [(2S)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] (E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[(2S)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] (E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoate
PubChem CID9001435
Molecular FormulaC18H17FN2O5S
Molecular Weight392.41 g/mol
Exact Mass392.08
IUPAC Name[(2S)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] (E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C/C(=O)O[C@@H](C)C(=O)Nc2sccc2C(N)=O)cc1F
InChIInChI=1S/C18H17FN2O5S/c1-10(17(24)21-18-12(16(20)23)7-8-27-18)26-15(22)6-4-11-3-5-14(25-2)13(19)9-11/h3-10H,1-2H3,(H2,20,23)(H,21,24)/b6-4+/t10-/m0/s1
InChIKeyXZALEBGCOZKRCF-RWCYGVJQSA-N
XLogP2.58
TPSA107.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.41
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(2R)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 3-fluoro-4-methoxybenzoate
CID 9310120
[(2R)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
CID 8944300
[(2S)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] (E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoate
CID 9001183
[1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoate
CID 55737633
[(2S)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] (E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoate
CID 9001264
[(2S)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 3-ethoxy-4-methoxybenzoate
CID 8985455
[(2S)-1-oxo-1-(2-phenylethylamino)propan-2-yl] (E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoate
CID 9001192
[1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2,4-dichloro-5-fluorobenzoate
CID 55423548
[(2S)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2,6-difluorobenzoate
CID 40820890
[(2R)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate
CID 9308245
[1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2-hydroxy-3-methoxybenzoate
CID 43014617
[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 7966022

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] (E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoate?
The IUPAC name of [(2S)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] (E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoate (CID 9001435) is [(2S)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] (E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for [(2S)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] (E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoate?
The canonical SMILES for [(2S)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] (E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoate is COc1ccc(/C=C/C(=O)O[C@@H](C)C(=O)Nc2sccc2C(N)=O)cc1F.
What is the InChIKey of [(2S)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] (E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoate?
The InChIKey is XZALEBGCOZKRCF-RWCYGVJQSA-N. The full InChI is InChI=1S/C18H17FN2O5S/c1-10(17(24)21-18-12(16(20)23)7-8-27-18)26-15(22)6-4-11-3-5-14(25-2)13(19)9-11/h3-10H,1-2H3,(H2,20,23)(H,21,24)/b6-4+/t10-/m0/s1.
What are the key properties of [(2S)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] (E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoate?
[(2S)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] (E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoate has a molecular weight of 392.41 g/mol, XLogP of 2.58, 7 rotatable bonds, 2 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] (E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 9001435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).