ethyl 4-[3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-oxobut-2-enoate

C23H24N4O4S — CID 91289726

IUPACethyl 4-[3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-oxobut-2-enoate
SMILESCCOC(=O)C=CC(=O)N1CCc2c(sc3ncnc(N[C@H](CO)c4ccccc4)c23)C1
InChIInChI=1S/C23H24N4O4S/c1-2-31-20(30)9-8-19(29)27-11-10-16-18(12-27)32-23-21(16)22(24-14-25-23)26-17(13-28)15-6-4-3-5-7-15/h3-9,14,17,28H,2,10-13H2,1H3,(H,24,25,26)/t17-/m1/s1
InChIKeyMKESUIFNEYINCS-QGZVFWFLSA-N
MW452.54 g/mol
LogP2.84
Rot. Bonds7

About ethyl 4-[3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-oxobut-2-enoate

ethyl 4-[3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-oxobut-2-enoate (PubChem CID 91289726) has the molecular formula C23H24N4O4S and a molecular weight of 452.54 g/mol. Its IUPAC name is ethyl 4-[3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-oxobut-2-enoate.

Molecular Properties

Compound Nameethyl 4-[3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-oxobut-2-enoate
PubChem CID91289726
Molecular FormulaC23H24N4O4S
Molecular Weight452.54 g/mol
Exact Mass452.15
IUPAC Nameethyl 4-[3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-oxobut-2-enoate
SMILESCCOC(=O)C=CC(=O)N1CCc2c(sc3ncnc(N[C@H](CO)c4ccccc4)c23)C1
InChIInChI=1S/C23H24N4O4S/c1-2-31-20(30)9-8-19(29)27-11-10-16-18(12-27)32-23-21(16)22(24-14-25-23)26-17(13-28)15-6-4-3-5-7-15/h3-9,14,17,28H,2,10-13H2,1H3,(H,24,25,26)/t17-/m1/s1
InChIKeyMKESUIFNEYINCS-QGZVFWFLSA-N
XLogP2.84
TPSA104.65 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.54
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl 4-[3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-oxobut-2-enoate with MolForge

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Related Compounds

(E)-4-(dimethylamino)-1-[3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one
CID 46184985
1-[3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]prop-2-en-1-one
CID 46212905
(2S)-2-phenyl-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)ethanol
CID 49788361
(2S)-2-[(11-ethenylsulfonyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)amino]-2-phenylethanol
CID 49788364
1-[3-[[(1R)-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]prop-2-en-1-one
CID 49788366
1-[3-[[(1R)-1-phenylpropyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]prop-2-en-1-one
CID 49788425
(E)-4-(diethylamino)-1-[3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one
CID 49788427
(E)-1-[3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-morpholin-4-ylbut-2-en-1-one
CID 49788428
(E)-1-[3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-(4-methylpiperazin-1-yl)but-2-en-1-one
CID 49788429
7-[(2E)-4-(Dimethylamino)but-2-enoyl]-N-[(1R)-1-phenylethyl]-5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4-amine
CID 49788490
(E)-4-(dimethylamino)-1-[3-[[(1R)-1-phenylpropyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one
CID 49788491
(E)-4-(dimethylamino)-1-[3-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one
CID 49788492

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-oxobut-2-enoate?
The IUPAC name of ethyl 4-[3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-oxobut-2-enoate (CID 91289726) is ethyl 4-[3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-oxobut-2-enoate.
What is the SMILES notation for ethyl 4-[3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-oxobut-2-enoate?
The canonical SMILES for ethyl 4-[3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-oxobut-2-enoate is CCOC(=O)C=CC(=O)N1CCc2c(sc3ncnc(N[C@H](CO)c4ccccc4)c23)C1.
What is the InChIKey of ethyl 4-[3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-oxobut-2-enoate?
The InChIKey is MKESUIFNEYINCS-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H24N4O4S/c1-2-31-20(30)9-8-19(29)27-11-10-16-18(12-27)32-23-21(16)22(24-14-25-23)26-17(13-28)15-6-4-3-5-7-15/h3-9,14,17,28H,2,10-13H2,1H3,(H,24,25,26)/t17-/m1/s1.
What are the key properties of ethyl 4-[3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-oxobut-2-enoate?
ethyl 4-[3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-oxobut-2-enoate has a molecular weight of 452.54 g/mol, XLogP of 2.84, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-oxobut-2-enoate is sourced from PubChem (CID 91289726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).