8-ethyl-5-[(4-methoxyphenyl)methylamino]-4-thia-1,6,8-triazatricyclo[8.3.0.03,7]trideca-3(7),5-diene-2,9-dione

C19H22N4O3S — CID 151691592

IUPAC8-ethyl-5-[(4-methoxyphenyl)methylamino]-4-thia-1,6,8-triazatricyclo[8.3.0.03,7]trideca-3(7),5-diene-2,9-dione
SMILESCCN1C(=O)C2CCCN2C(=O)c2sc(NCc3ccc(OC)cc3)nc21
InChIInChI=1S/C19H22N4O3S/c1-3-22-16-15(18(25)23-10-4-5-14(23)17(22)24)27-19(21-16)20-11-12-6-8-13(26-2)9-7-12/h6-9,14H,3-5,10-11H2,1-2H3,(H,20,21)
InChIKeyRCRFSVLNQMWNGG-UHFFFAOYSA-N
MW386.48 g/mol
LogP2.73
Rot. Bonds5

About 8-ethyl-5-[(4-methoxyphenyl)methylamino]-4-thia-1,6,8-triazatricyclo[8.3.0.03,7]trideca-3(7),5-diene-2,9-dione

8-ethyl-5-[(4-methoxyphenyl)methylamino]-4-thia-1,6,8-triazatricyclo[8.3.0.03,7]trideca-3(7),5-diene-2,9-dione (PubChem CID 151691592) has the molecular formula C19H22N4O3S and a molecular weight of 386.48 g/mol. Its IUPAC name is 8-ethyl-5-[(4-methoxyphenyl)methylamino]-4-thia-1,6,8-triazatricyclo[8.3.0.03,7]trideca-3(7),5-diene-2,9-dione.

Molecular Properties

Compound Name8-ethyl-5-[(4-methoxyphenyl)methylamino]-4-thia-1,6,8-triazatricyclo[8.3.0.03,7]trideca-3(7),5-diene-2,9-dione
PubChem CID151691592
Molecular FormulaC19H22N4O3S
Molecular Weight386.48 g/mol
Exact Mass386.14
IUPAC Name8-ethyl-5-[(4-methoxyphenyl)methylamino]-4-thia-1,6,8-triazatricyclo[8.3.0.03,7]trideca-3(7),5-diene-2,9-dione
SMILESCCN1C(=O)C2CCCN2C(=O)c2sc(NCc3ccc(OC)cc3)nc21
InChIInChI=1S/C19H22N4O3S/c1-3-22-16-15(18(25)23-10-4-5-14(23)17(22)24)27-19(21-16)20-11-12-6-8-13(26-2)9-7-12/h6-9,14H,3-5,10-11H2,1-2H3,(H,20,21)
InChIKeyRCRFSVLNQMWNGG-UHFFFAOYSA-N
XLogP2.73
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.48
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 8-ethyl-5-[(4-methoxyphenyl)methylamino]-4-thia-1,6,8-triazatricyclo[8.3.0.03,7]trideca-3(7),5-diene-2,9-dione 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

(10S)-5-(benzylamino)-8-methyl-4-thia-1,6,8-triazatricyclo[8.3.0.03,7]trideca-3(7),5-diene-2,9-dione
CID 130359946
2-[(6aR)-4-methyl-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 95113870
2-(6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 78149648
3-[[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methyl]-N-[(4-methoxyphenyl)methyl]benzamide
CID 93061748
N-[4-[[[(6aR)-5-ethyl-6-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-h]pteridin-2-yl]amino]methyl]phenyl]-4-fluorobenzamide
CID 166645202
(3R,9R)-11-[(4-methoxyphenyl)methyl]-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione
CID 126462027
6-[(2S)-1-cyclohexylpyrrolidin-2-yl]-N-[(4-methoxyphenyl)methyl]pyridin-2-amine
CID 124980413
(2R)-1-ethyl-2-(4-methoxyphenyl)pyrrolidine
CID 124500800
2-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-N-(4-methoxyphenyl)acetamide
CID 7442476
3-(2-ethylpiperidin-1-yl)-N-[(4-methoxyphenyl)methyl]-1,2,4-triazin-5-amine
CID 112951064
4-[(6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)methyl]-N-(4-methoxyphenyl)benzamide
CID 50829901
4-[[(6aR)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methyl]-N-[(1R)-1-(4-methoxyphenyl)propyl]benzamide
CID 93061673

Frequently Asked Questions

What is the IUPAC name of 8-ethyl-5-[(4-methoxyphenyl)methylamino]-4-thia-1,6,8-triazatricyclo[8.3.0.03,7]trideca-3(7),5-diene-2,9-dione?
The IUPAC name of 8-ethyl-5-[(4-methoxyphenyl)methylamino]-4-thia-1,6,8-triazatricyclo[8.3.0.03,7]trideca-3(7),5-diene-2,9-dione (CID 151691592) is 8-ethyl-5-[(4-methoxyphenyl)methylamino]-4-thia-1,6,8-triazatricyclo[8.3.0.03,7]trideca-3(7),5-diene-2,9-dione.
What is the SMILES notation for 8-ethyl-5-[(4-methoxyphenyl)methylamino]-4-thia-1,6,8-triazatricyclo[8.3.0.03,7]trideca-3(7),5-diene-2,9-dione?
The canonical SMILES for 8-ethyl-5-[(4-methoxyphenyl)methylamino]-4-thia-1,6,8-triazatricyclo[8.3.0.03,7]trideca-3(7),5-diene-2,9-dione is CCN1C(=O)C2CCCN2C(=O)c2sc(NCc3ccc(OC)cc3)nc21.
What is the InChIKey of 8-ethyl-5-[(4-methoxyphenyl)methylamino]-4-thia-1,6,8-triazatricyclo[8.3.0.03,7]trideca-3(7),5-diene-2,9-dione?
The InChIKey is RCRFSVLNQMWNGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O3S/c1-3-22-16-15(18(25)23-10-4-5-14(23)17(22)24)27-19(21-16)20-11-12-6-8-13(26-2)9-7-12/h6-9,14H,3-5,10-11H2,1-2H3,(H,20,21).
What are the key properties of 8-ethyl-5-[(4-methoxyphenyl)methylamino]-4-thia-1,6,8-triazatricyclo[8.3.0.03,7]trideca-3(7),5-diene-2,9-dione?
8-ethyl-5-[(4-methoxyphenyl)methylamino]-4-thia-1,6,8-triazatricyclo[8.3.0.03,7]trideca-3(7),5-diene-2,9-dione has a molecular weight of 386.48 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-ethyl-5-[(4-methoxyphenyl)methylamino]-4-thia-1,6,8-triazatricyclo[8.3.0.03,7]trideca-3(7),5-diene-2,9-dione is sourced from PubChem (CID 151691592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).