methyl (2S)-2-[[11-[(E)-4-methylpent-2-enoyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]amino]-2-phenylacetate

C24H26N4O3S — CID 143991617

IUPACmethyl (2S)-2-[[11-[(E)-4-methylpent-2-enoyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]amino]-2-phenylacetate
SMILESCOC(=O)[C@@H](Nc1ncnc2sc3c(c12)CCN(C(=O)/C=C/C(C)C)C3)c1ccccc1
InChIInChI=1S/C24H26N4O3S/c1-15(2)9-10-19(29)28-12-11-17-18(13-28)32-23-20(17)22(25-14-26-23)27-21(24(30)31-3)16-7-5-4-6-8-16/h4-10,14-15,21H,11-13H2,1-3H3,(H,25,26,27)/b10-9+/t21-/m0/s1
InChIKeyUOZBXXHROLMWCF-GLCJEOIMSA-N
MW450.56 g/mol
LogP4.11
Rot. Bonds6

About methyl (2S)-2-[[11-[(E)-4-methylpent-2-enoyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]amino]-2-phenylacetate

methyl (2S)-2-[[11-[(E)-4-methylpent-2-enoyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]amino]-2-phenylacetate (PubChem CID 143991617) has the molecular formula C24H26N4O3S and a molecular weight of 450.56 g/mol. Its IUPAC name is methyl (2S)-2-[[11-[(E)-4-methylpent-2-enoyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]amino]-2-phenylacetate.

Molecular Properties

Compound Namemethyl (2S)-2-[[11-[(E)-4-methylpent-2-enoyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]amino]-2-phenylacetate
PubChem CID143991617
Molecular FormulaC24H26N4O3S
Molecular Weight450.56 g/mol
Exact Mass450.17
IUPAC Namemethyl (2S)-2-[[11-[(E)-4-methylpent-2-enoyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]amino]-2-phenylacetate
SMILESCOC(=O)[C@@H](Nc1ncnc2sc3c(c12)CCN(C(=O)/C=C/C(C)C)C3)c1ccccc1
InChIInChI=1S/C24H26N4O3S/c1-15(2)9-10-19(29)28-12-11-17-18(13-28)32-23-20(17)22(25-14-26-23)27-21(24(30)31-3)16-7-5-4-6-8-16/h4-10,14-15,21H,11-13H2,1-3H3,(H,25,26,27)/b10-9+/t21-/m0/s1
InChIKeyUOZBXXHROLMWCF-GLCJEOIMSA-N
XLogP4.11
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.56
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl (2S)-2-[[11-[(E)-4-methylpent-2-enoyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]amino]-2-phenylacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-[[11-[(E)-4-(dimethylamino)but-2-enoyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]amino]-2-phenylacetic acid;(2S)-2-[[11-[(E)-4-ethoxy-4-oxobut-2-enoyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]amino]-2-phenylacetic acid;ethyl (E)-4-[3-[[(1S)-2-methoxy-2-oxo-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;(E)-4-[3-[[(1S)-2-methoxy-2-oxo-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-enoic acid;methyl (2S)-2-[[11-[(E)-4-(dimethylamino)but-2-enoyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]amino]-2-phenylacetate
CID 159497136
methyl (2S)-2-[[4-[(E)-4-[2-(dimethylamino)ethylamino]-4-oxobut-2-enoyl]-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]amino]-2-phenylacetate
CID 59322662
1-[3-[(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 46184984
(E)-4-(diethylamino)-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 59322584
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-piperidin-1-ylbut-2-en-1-one
CID 90957620
(2S)-2-[(4-but-2-ynoyl-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]-2-phenylacetic acid
CID 59322738
2-phenyl-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)acetamide
CID 17425511
4-(dimethylamino)-1-[3-[[2-[(3-fluorophenyl)methoxy]-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 75150437
(E)-1-[3-(3,4-dichloroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-(2-methylpropylamino)but-2-en-1-one
CID 68716400
(E)-1-[3-(4-chloroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-(methylamino)but-2-en-1-one
CID 143544984
4-(dimethylamino)-1-[3-(3-methylanilino)-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 66877868
(E)-1-[3-(3-methylanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-pyrrolidin-1-ylbut-2-en-1-one
CID 70806936

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[11-[(E)-4-methylpent-2-enoyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]amino]-2-phenylacetate?
The IUPAC name of methyl (2S)-2-[[11-[(E)-4-methylpent-2-enoyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]amino]-2-phenylacetate (CID 143991617) is methyl (2S)-2-[[11-[(E)-4-methylpent-2-enoyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]amino]-2-phenylacetate.
What is the SMILES notation for methyl (2S)-2-[[11-[(E)-4-methylpent-2-enoyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]amino]-2-phenylacetate?
The canonical SMILES for methyl (2S)-2-[[11-[(E)-4-methylpent-2-enoyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]amino]-2-phenylacetate is COC(=O)[C@@H](Nc1ncnc2sc3c(c12)CCN(C(=O)/C=C/C(C)C)C3)c1ccccc1.
What is the InChIKey of methyl (2S)-2-[[11-[(E)-4-methylpent-2-enoyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]amino]-2-phenylacetate?
The InChIKey is UOZBXXHROLMWCF-GLCJEOIMSA-N. The full InChI is InChI=1S/C24H26N4O3S/c1-15(2)9-10-19(29)28-12-11-17-18(13-28)32-23-20(17)22(25-14-26-23)27-21(24(30)31-3)16-7-5-4-6-8-16/h4-10,14-15,21H,11-13H2,1-3H3,(H,25,26,27)/b10-9+/t21-/m0/s1.
What are the key properties of methyl (2S)-2-[[11-[(E)-4-methylpent-2-enoyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]amino]-2-phenylacetate?
methyl (2S)-2-[[11-[(E)-4-methylpent-2-enoyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]amino]-2-phenylacetate has a molecular weight of 450.56 g/mol, XLogP of 4.11, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[11-[(E)-4-methylpent-2-enoyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]amino]-2-phenylacetate is sourced from PubChem (CID 143991617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).