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

C20H20N4O2S — CID 46184984

IUPAC1-[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
SMILESC=CC(=O)N1CCc2c(sc3ncnc(NC(CO)c4ccccc4)c23)C1
InChIInChI=1S/C20H20N4O2S/c1-2-17(26)24-9-8-14-16(10-24)27-20-18(14)19(21-12-22-20)23-15(11-25)13-6-4-3-5-7-13/h2-7,12,15,25H,1,8-11H2,(H,21,22,23)
InChIKeyYAFRPXJMYXBTOY-UHFFFAOYSA-N
MW380.47 g/mol
LogP2.91
Rot. Bonds5

About 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

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 (PubChem CID 46184984) has the molecular formula C20H20N4O2S and a molecular weight of 380.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID46184984
Molecular FormulaC20H20N4O2S
Molecular Weight380.47 g/mol
Exact Mass380.13
IUPAC Name1-[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
SMILESC=CC(=O)N1CCc2c(sc3ncnc(NC(CO)c4ccccc4)c23)C1
InChIInChI=1S/C20H20N4O2S/c1-2-17(26)24-9-8-14-16(10-24)27-20-18(14)19(21-12-22-20)23-15(11-25)13-6-4-3-5-7-13/h2-7,12,15,25H,1,8-11H2,(H,21,22,23)
InChIKeyYAFRPXJMYXBTOY-UHFFFAOYSA-N
XLogP2.91
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
(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-[(2-hydroxy-1-phenylethyl)amino]-4,6,7,11-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8-tetraen-11-yl]prop-2-en-1-one
CID 123231603
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
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
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
N-[(1S)-1-phenylpropyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 59322729
(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
(2S)-2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-2-phenylethanol
CID 46213032
(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
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]-5-hydroxypent-2-en-1-one
CID 66900147
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CC(=O)N1CCc2c(sc3ncnc(NC(CO)c4ccccc4)c23)C1.
What is the InChIKey of 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?
The InChIKey is YAFRPXJMYXBTOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O2S/c1-2-17(26)24-9-8-14-16(10-24)27-20-18(14)19(21-12-22-20)23-15(11-25)13-6-4-3-5-7-13/h2-7,12,15,25H,1,8-11H2,(H,21,22,23).
What are the key properties of 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?
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 has a molecular weight of 380.47 g/mol, XLogP of 2.91, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 46184984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).