2-[2-methoxy-4-(3-oxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl)phenoxy]acetamide

C20H21N3O4S — CID 126000711

IUPAC2-[2-methoxy-4-(3-oxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl)phenoxy]acetamide
SMILESCOc1cc(-c2nc3sc4c(c3c(=O)[nH]2)CCCCC4)ccc1OCC(N)=O
InChIInChI=1S/C20H21N3O4S/c1-26-14-9-11(7-8-13(14)27-10-16(21)24)18-22-19(25)17-12-5-3-2-4-6-15(12)28-20(17)23-18/h7-9H,2-6,10H2,1H3,(H2,21,24)(H,22,23,25)
InChIKeyYJTBZSSIPVUQEV-UHFFFAOYSA-N
MW399.47 g/mol
LogP2.79
Rot. Bonds5

About 2-[2-methoxy-4-(3-oxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl)phenoxy]acetamide

2-[2-methoxy-4-(3-oxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl)phenoxy]acetamide (PubChem CID 126000711) has the molecular formula C20H21N3O4S and a molecular weight of 399.47 g/mol. Its IUPAC name is 2-[2-methoxy-4-(3-oxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl)phenoxy]acetamide.

Molecular Properties

Compound Name2-[2-methoxy-4-(3-oxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl)phenoxy]acetamide
PubChem CID126000711
Molecular FormulaC20H21N3O4S
Molecular Weight399.47 g/mol
Exact Mass399.13
IUPAC Name2-[2-methoxy-4-(3-oxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl)phenoxy]acetamide
SMILESCOc1cc(-c2nc3sc4c(c3c(=O)[nH]2)CCCCC4)ccc1OCC(N)=O
InChIInChI=1S/C20H21N3O4S/c1-26-14-9-11(7-8-13(14)27-10-16(21)24)18-22-19(25)17-12-5-3-2-4-6-15(12)28-20(17)23-18/h7-9H,2-6,10H2,1H3,(H2,21,24)(H,22,23,25)
InChIKeyYJTBZSSIPVUQEV-UHFFFAOYSA-N
XLogP2.79
TPSA107.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[2-methoxy-4-(3-oxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl)phenoxy]acetamide 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

5-(3,4-dimethoxyphenyl)-8-thia-4,6-diazatricyclo[7.6.0.02,7]pentadeca-1(9),2(7),5-trien-3-one
CID 3582850
2-[2-methoxy-4-(3-oxo-8-thia-4,6-diazatricyclo[7.6.0.02,7]pentadeca-1(9),2(7),5-trien-5-yl)phenoxy]-N-phenylacetamide
CID 126010168
2-[4-methoxy-3-[(2-methoxyphenoxy)methyl]phenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 19587884
2-[4-[3-(4-tert-butylphenoxy)propoxy]-3-methoxyphenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 3312506
2-[2-methoxy-4-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)phenoxy]acetic acid
CID 2927432
2-[3-methoxy-4-(1-phenylethoxy)phenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 56726813
5-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]-8-thia-4,6-diazatricyclo[7.6.0.02,7]pentadeca-1(9),2(7),5-trien-3-one
CID 126001325
10-(4-methoxyphenyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 11702125
5-(4-ethoxyphenyl)-8-thia-4,6-diazatricyclo[7.6.0.02,7]pentadeca-1(9),2(7),5-trien-3-one
CID 1015949
2-[2-methoxy-4-[(E)-2-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)ethenyl]phenoxy]acetic acid
CID 8586245
10-[(3,4-dimethoxyphenyl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 2411459
2-[3-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]phenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2047257

Frequently Asked Questions

What is the IUPAC name of 2-[2-methoxy-4-(3-oxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl)phenoxy]acetamide?
The IUPAC name of 2-[2-methoxy-4-(3-oxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl)phenoxy]acetamide (CID 126000711) is 2-[2-methoxy-4-(3-oxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl)phenoxy]acetamide.
What is the SMILES notation for 2-[2-methoxy-4-(3-oxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl)phenoxy]acetamide?
The canonical SMILES for 2-[2-methoxy-4-(3-oxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl)phenoxy]acetamide is COc1cc(-c2nc3sc4c(c3c(=O)[nH]2)CCCCC4)ccc1OCC(N)=O.
What is the InChIKey of 2-[2-methoxy-4-(3-oxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl)phenoxy]acetamide?
The InChIKey is YJTBZSSIPVUQEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4S/c1-26-14-9-11(7-8-13(14)27-10-16(21)24)18-22-19(25)17-12-5-3-2-4-6-15(12)28-20(17)23-18/h7-9H,2-6,10H2,1H3,(H2,21,24)(H,22,23,25).
What are the key properties of 2-[2-methoxy-4-(3-oxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl)phenoxy]acetamide?
2-[2-methoxy-4-(3-oxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl)phenoxy]acetamide has a molecular weight of 399.47 g/mol, XLogP of 2.79, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methoxy-4-(3-oxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl)phenoxy]acetamide is sourced from PubChem (CID 126000711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).