11-acetyl-4-[2-(4-methoxyphenyl)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

C20H21N3O3S — CID 7215553

IUPAC11-acetyl-4-[2-(4-methoxyphenyl)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
SMILESCOc1ccc(CCn2cnc3sc4c(c3c2=O)CCN(C(C)=O)C4)cc1
InChIInChI=1S/C20H21N3O3S/c1-13(24)22-10-8-16-17(11-22)27-19-18(16)20(25)23(12-21-19)9-7-14-3-5-15(26-2)6-4-14/h3-6,12H,7-11H2,1-2H3
InChIKeyQDDTVIIMBWDCFX-UHFFFAOYSA-N
MW383.47 g/mol
LogP2.61
Rot. Bonds4

About 11-acetyl-4-[2-(4-methoxyphenyl)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

11-acetyl-4-[2-(4-methoxyphenyl)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one (PubChem CID 7215553) has the molecular formula C20H21N3O3S and a molecular weight of 383.47 g/mol. Its IUPAC name is 11-acetyl-4-[2-(4-methoxyphenyl)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one.

Molecular Properties

Compound Name11-acetyl-4-[2-(4-methoxyphenyl)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
PubChem CID7215553
Molecular FormulaC20H21N3O3S
Molecular Weight383.47 g/mol
Exact Mass383.13
IUPAC Name11-acetyl-4-[2-(4-methoxyphenyl)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
SMILESCOc1ccc(CCn2cnc3sc4c(c3c2=O)CCN(C(C)=O)C4)cc1
InChIInChI=1S/C20H21N3O3S/c1-13(24)22-10-8-16-17(11-22)27-19-18(16)20(25)23(12-21-19)9-7-14-3-5-15(26-2)6-4-14/h3-6,12H,7-11H2,1-2H3
InChIKeyQDDTVIIMBWDCFX-UHFFFAOYSA-N
XLogP2.61
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 11-acetyl-4-[2-(4-methoxyphenyl)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one with MolForge

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Related Compounds

N-butyl-4-[2-(4-methoxyphenyl)ethyl]-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-11-carboxamide
CID 42796089
4-[2-(3,4-dimethoxyphenyl)ethyl]-11-(2-methoxybenzoyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 42795984
4-[2-(2-methoxyphenyl)ethyl]-N,N-dimethyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-11-carboxamide
CID 42795648
11-(3-phenylpropanoyl)-4-propyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 7415556
tert-butyl 3-oxo-4-[2-(2,4,6-trimethoxyphenyl)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-11-carboxylate
CID 155517718
11-(2,2-diphenylacetyl)-4-[2-(2-methoxyphenyl)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 42795639
tert-butyl 4-[2-(2-fluorophenyl)ethyl]-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-11-carboxylate
CID 155534154
(7S)-7-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[2-(4-methoxyphenyl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 26349526
11-(4-methoxyphenyl)sulfonyl-4-propyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 42794581
tert-butyl 4-[2-(2,3-dimethoxyphenyl)ethyl]-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-11-carboxylate
CID 155527693
11-(2,4-dimethoxybenzoyl)-4-prop-2-enyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 42794482
3-[2-(3,4-dimethoxyphenyl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 18829719

Frequently Asked Questions

What is the IUPAC name of 11-acetyl-4-[2-(4-methoxyphenyl)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
The IUPAC name of 11-acetyl-4-[2-(4-methoxyphenyl)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one (CID 7215553) is 11-acetyl-4-[2-(4-methoxyphenyl)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one.
What is the SMILES notation for 11-acetyl-4-[2-(4-methoxyphenyl)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
The canonical SMILES for 11-acetyl-4-[2-(4-methoxyphenyl)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one is COc1ccc(CCn2cnc3sc4c(c3c2=O)CCN(C(C)=O)C4)cc1.
What is the InChIKey of 11-acetyl-4-[2-(4-methoxyphenyl)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
The InChIKey is QDDTVIIMBWDCFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3S/c1-13(24)22-10-8-16-17(11-22)27-19-18(16)20(25)23(12-21-19)9-7-14-3-5-15(26-2)6-4-14/h3-6,12H,7-11H2,1-2H3.
What are the key properties of 11-acetyl-4-[2-(4-methoxyphenyl)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
11-acetyl-4-[2-(4-methoxyphenyl)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one has a molecular weight of 383.47 g/mol, XLogP of 2.61, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11-acetyl-4-[2-(4-methoxyphenyl)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one is sourced from PubChem (CID 7215553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).