9-methoxy-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepin-5-one

C12H12N2O2S — CID 512549

IUPAC9-methoxy-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepin-5-one
SMILESCOc1ccc2sc3c(c2c1)NCCNC3=O
InChIInChI=1S/C12H12N2O2S/c1-16-7-2-3-9-8(6-7)10-11(17-9)12(15)14-5-4-13-10/h2-3,6,13H,4-5H2,1H3,(H,14,15)
InChIKeyYLQOELRYUQBERL-UHFFFAOYSA-N
MW248.31 g/mol
LogP2.07
Rot. Bonds1

About 9-methoxy-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepin-5-one

9-methoxy-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepin-5-one (PubChem CID 512549) has the molecular formula C12H12N2O2S and a molecular weight of 248.31 g/mol. Its IUPAC name is 9-methoxy-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepin-5-one.

Molecular Properties

Compound Name9-methoxy-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepin-5-one
PubChem CID512549
Molecular FormulaC12H12N2O2S
Molecular Weight248.31 g/mol
Exact Mass248.06
IUPAC Name9-methoxy-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepin-5-one
SMILESCOc1ccc2sc3c(c2c1)NCCNC3=O
InChIInChI=1S/C12H12N2O2S/c1-16-7-2-3-9-8(6-7)10-11(17-9)12(15)14-5-4-13-10/h2-3,6,13H,4-5H2,1H3,(H,14,15)
InChIKeyYLQOELRYUQBERL-UHFFFAOYSA-N
XLogP2.07
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.31
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 9-methoxy-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepin-5-one 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

(3R)-3-(aminomethyl)-9-methoxy-1,2,3,4-tetrahydro-5H-[1]benzothieno[3,2-e][1,4]diazepin-5-one
CID 45273683
(1)Benzothieno(2,3-f)-1,4-thiazepin-5(2H)-one, 3,4-dihydro-9-methoxy-
CID 461195
1-allyl-9-methoxy-3,4-dihydro-2H-benzothiopheno[3,2-e][1,4]diazepin-5-one
CID 512384
9-methoxy-1-[(3-methoxyphenyl)methyl]-3,4-dihydro-2H-benzothiopheno[3,2-e][1,4]diazepin-5-one
CID 512389
(5R)-5-methyl-14-oxa-9-thia-3,6-diazatetracyclo[8.7.0.02,8.013,17]heptadeca-1(10),2(8),11,13(17),15-pentaen-7-one
CID 44517742
1-benzyl-9-methoxy-3,4-dihydro-2H-benzothiopheno[3,2-e][1,4]diazepin-5-one
CID 512386
9-methoxy-1-[(4-methoxyphenyl)methyl]-3,4-dihydro-2H-benzothiopheno[3,2-e][1,4]diazepin-5-one
CID 512387
9-methoxy-1-(p-tolylmethyl)-3,4-dihydro-2H-benzothiopheno[3,2-e][1,4]diazepin-5-one
CID 512388
9-((2-Hydroxyethoxy)methyl)-8-iodoguanine
CID 512392
9-methoxy-1-(m-tolylmethyl)-3,4-dihydro-2H-benzothiopheno[3,2-e][1,4]diazepin-5-one
CID 512393
9-methoxy-1-[(4-nitrophenyl)methyl]-3,4-dihydro-2H-benzothiopheno[3,2-e][1,4]diazepin-5-one
CID 512394
1-[(3-chlorophenyl)methyl]-9-methoxy-3,4-dihydro-2H-benzothiopheno[3,2-e][1,4]diazepin-5-one
CID 512395

Frequently Asked Questions

What is the IUPAC name of 9-methoxy-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepin-5-one?
The IUPAC name of 9-methoxy-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepin-5-one (CID 512549) is 9-methoxy-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepin-5-one.
What is the SMILES notation for 9-methoxy-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepin-5-one?
The canonical SMILES for 9-methoxy-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepin-5-one is COc1ccc2sc3c(c2c1)NCCNC3=O.
What is the InChIKey of 9-methoxy-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepin-5-one?
The InChIKey is YLQOELRYUQBERL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2S/c1-16-7-2-3-9-8(6-7)10-11(17-9)12(15)14-5-4-13-10/h2-3,6,13H,4-5H2,1H3,(H,14,15).
What are the key properties of 9-methoxy-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepin-5-one?
9-methoxy-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepin-5-one has a molecular weight of 248.31 g/mol, XLogP of 2.07, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methoxy-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepin-5-one is sourced from PubChem (CID 512549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).