3-methoxy-5,7,8,9-tetrahydrobenzo[7]annulen-6-one;13-methoxy-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-amine

C25H28N2O3S — CID 157372679

IUPAC3-methoxy-5,7,8,9-tetrahydrobenzo[7]annulen-6-one;13-methoxy-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-amine
SMILESCOc1ccc2c(c1)-c1sc(N)nc1CCC2.COc1ccc2c(c1)CC(=O)CCC2
InChIInChI=1S/C13H14N2OS.C12H14O2/c1-16-9-6-5-8-3-2-4-11-12(10(8)7-9)17-13(14)15-11;1-14-12-6-5-9-3-2-4-11(13)7-10(9)8-12/h5-7H,2-4H2,1H3,(H2,14,15);5-6,8H,2-4,7H2,1H3
InChIKeyBJYICASKTKVXND-UHFFFAOYSA-N
MW436.58 g/mol
LogP5.03
Rot. Bonds2

About 3-methoxy-5,7,8,9-tetrahydrobenzo[7]annulen-6-one;13-methoxy-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-amine

3-methoxy-5,7,8,9-tetrahydrobenzo[7]annulen-6-one;13-methoxy-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-amine (PubChem CID 157372679) has the molecular formula C25H28N2O3S and a molecular weight of 436.58 g/mol. Its IUPAC name is 3-methoxy-5,7,8,9-tetrahydrobenzo[7]annulen-6-one;13-methoxy-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-amine.

Molecular Properties

Compound Name3-methoxy-5,7,8,9-tetrahydrobenzo[7]annulen-6-one;13-methoxy-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-amine
PubChem CID157372679
Molecular FormulaC25H28N2O3S
Molecular Weight436.58 g/mol
Exact Mass436.18
IUPAC Name3-methoxy-5,7,8,9-tetrahydrobenzo[7]annulen-6-one;13-methoxy-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-amine
SMILESCOc1ccc2c(c1)-c1sc(N)nc1CCC2.COc1ccc2c(c1)CC(=O)CCC2
InChIInChI=1S/C13H14N2OS.C12H14O2/c1-16-9-6-5-8-3-2-4-11-12(10(8)7-9)17-13(14)15-11;1-14-12-6-5-9-3-2-4-11(13)7-10(9)8-12/h5-7H,2-4H2,1H3,(H2,14,15);5-6,8H,2-4,7H2,1H3
InChIKeyBJYICASKTKVXND-UHFFFAOYSA-N
XLogP5.03
TPSA74.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.58
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-methoxy-5,7,8,9-tetrahydrobenzo[7]annulen-6-one;13-methoxy-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-amine 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

7-bromo-3,4-dihydro-2H-naphthalen-1-one;13-bromo-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-amine
CID 158561367
7-methoxy-3,4-dihydro-1H-naphthalen-2-one;sulfurous acid
CID 23025244
2-amino-1,3-thiazol-4-one;5-methoxy-2,3-dihydro-1H-indene
CID 143273820
13-methoxy-3,6-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-5-amine
CID 59738031
cobalt(2+);7-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-amine
CID 71595556
4-cyclopropylidene-6-methoxy-2,3-dihydro-1H-naphthalene
CID 67360409
6-methoxy-3,4-dihydro-2H-naphthalen-1-one
CID 14112
1-amino-7-methoxy-4H-isoquinolin-3-one
CID 58443117
3-amino-8-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
CID 10016178
3,6-dimethoxy-10H-anthracen-9-one
CID 142018270
8-methoxy-1,1-dimethyl-2,3,4,6-tetrahydro-1-benzosilocin-5-one
CID 134962237
9-amino-7-methoxy-3,4-dihydro-2H-acridin-1-one
CID 15043979

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-5,7,8,9-tetrahydrobenzo[7]annulen-6-one;13-methoxy-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-amine?
The IUPAC name of 3-methoxy-5,7,8,9-tetrahydrobenzo[7]annulen-6-one;13-methoxy-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-amine (CID 157372679) is 3-methoxy-5,7,8,9-tetrahydrobenzo[7]annulen-6-one;13-methoxy-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-amine.
What is the SMILES notation for 3-methoxy-5,7,8,9-tetrahydrobenzo[7]annulen-6-one;13-methoxy-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-amine?
The canonical SMILES for 3-methoxy-5,7,8,9-tetrahydrobenzo[7]annulen-6-one;13-methoxy-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-amine is COc1ccc2c(c1)-c1sc(N)nc1CCC2.COc1ccc2c(c1)CC(=O)CCC2.
What is the InChIKey of 3-methoxy-5,7,8,9-tetrahydrobenzo[7]annulen-6-one;13-methoxy-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-amine?
The InChIKey is BJYICASKTKVXND-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2OS.C12H14O2/c1-16-9-6-5-8-3-2-4-11-12(10(8)7-9)17-13(14)15-11;1-14-12-6-5-9-3-2-4-11(13)7-10(9)8-12/h5-7H,2-4H2,1H3,(H2,14,15);5-6,8H,2-4,7H2,1H3.
What are the key properties of 3-methoxy-5,7,8,9-tetrahydrobenzo[7]annulen-6-one;13-methoxy-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-amine?
3-methoxy-5,7,8,9-tetrahydrobenzo[7]annulen-6-one;13-methoxy-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-amine has a molecular weight of 436.58 g/mol, XLogP of 5.03, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-5,7,8,9-tetrahydrobenzo[7]annulen-6-one;13-methoxy-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-amine is sourced from PubChem (CID 157372679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).