(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-pyrrolidin-1-ylbut-2-en-1-one

C25H29N5O2S — CID 59322607

IUPAC(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-pyrrolidin-1-ylbut-2-en-1-one
SMILESO=C(/C=C/CN1CCCC1)N1CCc2c(sc3ncnc(N[C@H](CO)c4ccccc4)c23)C1
InChIInChI=1S/C25H29N5O2S/c31-16-20(18-7-2-1-3-8-18)28-24-23-19-10-14-30(15-21(19)33-25(23)27-17-26-24)22(32)9-6-13-29-11-4-5-12-29/h1-3,6-9,17,20,31H,4-5,10-16H2,(H,26,27,28)/b9-6+/t20-/m1/s1
InChIKeyKZXQTVYJKVZJGR-AQDCRGGLSA-N
MW463.61 g/mol
LogP3.37
Rot. Bonds7

About (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-pyrrolidin-1-ylbut-2-en-1-one

(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-pyrrolidin-1-ylbut-2-en-1-one (PubChem CID 59322607) has the molecular formula C25H29N5O2S and a molecular weight of 463.61 g/mol. Its IUPAC name is (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-pyrrolidin-1-ylbut-2-en-1-one.

Molecular Properties

Compound Name(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-pyrrolidin-1-ylbut-2-en-1-one
PubChem CID59322607
Molecular FormulaC25H29N5O2S
Molecular Weight463.61 g/mol
Exact Mass463.20
IUPAC Name(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-pyrrolidin-1-ylbut-2-en-1-one
SMILESO=C(/C=C/CN1CCCC1)N1CCc2c(sc3ncnc(N[C@H](CO)c4ccccc4)c23)C1
InChIInChI=1S/C25H29N5O2S/c31-16-20(18-7-2-1-3-8-18)28-24-23-19-10-14-30(15-21(19)33-25(23)27-17-26-24)22(32)9-6-13-29-11-4-5-12-29/h1-3,6-9,17,20,31H,4-5,10-16H2,(H,26,27,28)/b9-6+/t20-/m1/s1
InChIKeyKZXQTVYJKVZJGR-AQDCRGGLSA-N
XLogP3.37
TPSA81.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.61
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (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-pyrrolidin-1-ylbut-2-en-1-one with MolForge

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Related Compounds

Thienopyrimidine deriv. 84
CID 6540017
2-[[5-Phenyl-2-(piperidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]amino]butan-1-ol
CID 4876691
(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

Frequently Asked Questions

What is the IUPAC name of (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-pyrrolidin-1-ylbut-2-en-1-one?
The IUPAC name of (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-pyrrolidin-1-ylbut-2-en-1-one (CID 59322607) is (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-pyrrolidin-1-ylbut-2-en-1-one.
What is the SMILES notation for (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-pyrrolidin-1-ylbut-2-en-1-one?
The canonical SMILES for (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-pyrrolidin-1-ylbut-2-en-1-one is O=C(/C=C/CN1CCCC1)N1CCc2c(sc3ncnc(N[C@H](CO)c4ccccc4)c23)C1.
What is the InChIKey of (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-pyrrolidin-1-ylbut-2-en-1-one?
The InChIKey is KZXQTVYJKVZJGR-AQDCRGGLSA-N. The full InChI is InChI=1S/C25H29N5O2S/c31-16-20(18-7-2-1-3-8-18)28-24-23-19-10-14-30(15-21(19)33-25(23)27-17-26-24)22(32)9-6-13-29-11-4-5-12-29/h1-3,6-9,17,20,31H,4-5,10-16H2,(H,26,27,28)/b9-6+/t20-/m1/s1.
What are the key properties of (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-pyrrolidin-1-ylbut-2-en-1-one?
(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-pyrrolidin-1-ylbut-2-en-1-one has a molecular weight of 463.61 g/mol, XLogP of 3.37, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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-pyrrolidin-1-ylbut-2-en-1-one is sourced from PubChem (CID 59322607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).