[1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoate

C23H21N3O5S — CID 55737633

IUPAC[1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoate
SMILESCC(OC(=O)C=Cc1ccc(OCc2ccccn2)cc1)C(=O)Nc1sccc1C(N)=O
InChIInChI=1S/C23H21N3O5S/c1-15(22(29)26-23-19(21(24)28)11-13-32-23)31-20(27)10-7-16-5-8-18(9-6-16)30-14-17-4-2-3-12-25-17/h2-13,15H,14H2,1H3,(H2,24,28)(H,26,29)
InChIKeyRAGURZZIBPYAKQ-UHFFFAOYSA-N
MW451.50 g/mol
LogP3.40
Rot. Bonds9

About [1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoate

[1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoate (PubChem CID 55737633) has the molecular formula C23H21N3O5S and a molecular weight of 451.50 g/mol. Its IUPAC name is [1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoate.

Molecular Properties

Compound Name[1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoate
PubChem CID55737633
Molecular FormulaC23H21N3O5S
Molecular Weight451.50 g/mol
Exact Mass451.12
IUPAC Name[1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoate
SMILESCC(OC(=O)C=Cc1ccc(OCc2ccccn2)cc1)C(=O)Nc1sccc1C(N)=O
InChIInChI=1S/C23H21N3O5S/c1-15(22(29)26-23-19(21(24)28)11-13-32-23)31-20(27)10-7-16-5-8-18(9-6-16)30-14-17-4-2-3-12-25-17/h2-13,15H,14H2,1H3,(H2,24,28)(H,26,29)
InChIKeyRAGURZZIBPYAKQ-UHFFFAOYSA-N
XLogP3.40
TPSA120.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.50
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[1-(2-methoxyanilino)-1-oxopropan-2-yl] 3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoate
CID 55994306
[1-(2-methylpropylamino)-1-oxopropan-2-yl] (E)-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoate
CID 55737662
[(2S)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] (E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoate
CID 9001435
[(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
(4-methoxyphenyl)methyl (E)-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoate
CID 98716837
[2-(methylamino)-2-oxoethyl] (Z)-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoate
CID 94392752
[(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-oxo-1-(propan-2-ylamino)propan-2-yl] (E)-3-(4-phenylmethoxyphenyl)prop-2-enoate
CID 55365994
[1-(2-methoxyanilino)-1-oxopropan-2-yl] 3-[4-[(4-chlorophenyl)methoxy]phenyl]prop-2-enoate
CID 4252952
[1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2-(4-bromophenoxy)acetate
CID 55419469
[(2R)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2-(4-chlorophenoxy)acetate
CID 26767677

Frequently Asked Questions

What is the IUPAC name of [1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoate?
The IUPAC name of [1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoate (CID 55737633) is [1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoate.
What is the SMILES notation for [1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoate?
The canonical SMILES for [1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoate is CC(OC(=O)C=Cc1ccc(OCc2ccccn2)cc1)C(=O)Nc1sccc1C(N)=O.
What is the InChIKey of [1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoate?
The InChIKey is RAGURZZIBPYAKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O5S/c1-15(22(29)26-23-19(21(24)28)11-13-32-23)31-20(27)10-7-16-5-8-18(9-6-16)30-14-17-4-2-3-12-25-17/h2-13,15H,14H2,1H3,(H2,24,28)(H,26,29).
What are the key properties of [1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoate?
[1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoate has a molecular weight of 451.50 g/mol, XLogP of 3.40, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoate is sourced from PubChem (CID 55737633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).