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

C25H28N6O4S — CID 59322662

IUPACmethyl (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
SMILESCOC(=O)[C@@H](Nc1ncnc2sc3c(c12)CN(C(=O)/C=C/C(=O)NCCN(C)C)C3)c1ccccc1
InChIInChI=1S/C25H28N6O4S/c1-30(2)12-11-26-19(32)9-10-20(33)31-13-17-18(14-31)36-24-21(17)23(27-15-28-24)29-22(25(34)35-3)16-7-5-4-6-8-16/h4-10,15,22H,11-14H2,1-3H3,(H,26,32)(H,27,28,29)/b10-9+/t22-/m0/s1
InChIKeyUWSHLIIYFCVDKQ-CZQLGGELSA-N
MW508.60 g/mol
LogP2.09
Rot. Bonds9

About 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

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 (PubChem CID 59322662) has the molecular formula C25H28N6O4S and a molecular weight of 508.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID59322662
Molecular FormulaC25H28N6O4S
Molecular Weight508.60 g/mol
Exact Mass508.19
IUPAC Namemethyl (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
SMILESCOC(=O)[C@@H](Nc1ncnc2sc3c(c12)CN(C(=O)/C=C/C(=O)NCCN(C)C)C3)c1ccccc1
InChIInChI=1S/C25H28N6O4S/c1-30(2)12-11-26-19(32)9-10-20(33)31-13-17-18(14-31)36-24-21(17)23(27-15-28-24)29-22(25(34)35-3)16-7-5-4-6-8-16/h4-10,15,22H,11-14H2,1-3H3,(H,26,32)(H,27,28,29)/b10-9+/t22-/m0/s1
InChIKeyUWSHLIIYFCVDKQ-CZQLGGELSA-N
XLogP2.09
TPSA116.76 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.60
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
(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
(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
(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
4-(dimethylamino)-1-[3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-12,12-dimethyl-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 91069407
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
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
2-phenyl-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)acetamide
CID 17425511
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
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
1-[3-(3-chloro-4-fluoroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]but-2-en-1-one
CID 123258760
ethyl 12-(3-chloro-4-fluoroanilino)-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-4-carboxylate
CID 58116867

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)[C@@H](Nc1ncnc2sc3c(c12)CN(C(=O)/C=C/C(=O)NCCN(C)C)C3)c1ccccc1.
What is the InChIKey of 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?
The InChIKey is UWSHLIIYFCVDKQ-CZQLGGELSA-N. The full InChI is InChI=1S/C25H28N6O4S/c1-30(2)12-11-26-19(32)9-10-20(33)31-13-17-18(14-31)36-24-21(17)23(27-15-28-24)29-22(25(34)35-3)16-7-5-4-6-8-16/h4-10,15,22H,11-14H2,1-3H3,(H,26,32)(H,27,28,29)/b10-9+/t22-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 508.60 g/mol, XLogP of 2.09, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 59322662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).