3,9-dimethyl-3,4-dihydro-1H-pyrido[2,3-b][1,4]thiazepin-2-one

C10H12N2OS — CID 105356151

IUPAC3,9-dimethyl-3,4-dihydro-1H-pyrido[2,3-b][1,4]thiazepin-2-one
SMILESCc1ccnc2c1NC(=O)C(C)CS2
InChIInChI=1S/C10H12N2OS/c1-6-3-4-11-10-8(6)12-9(13)7(2)5-14-10/h3-4,7H,5H2,1-2H3,(H,12,13)
InChIKeyHFRRQNXEIJHFFC-UHFFFAOYSA-N
MW208.29 g/mol
LogP2.07
Rot. Bonds

About 3,9-dimethyl-3,4-dihydro-1H-pyrido[2,3-b][1,4]thiazepin-2-one

3,9-dimethyl-3,4-dihydro-1H-pyrido[2,3-b][1,4]thiazepin-2-one (PubChem CID 105356151) has the molecular formula C10H12N2OS and a molecular weight of 208.29 g/mol. Its IUPAC name is 3,9-dimethyl-3,4-dihydro-1H-pyrido[2,3-b][1,4]thiazepin-2-one.

Molecular Properties

Compound Name3,9-dimethyl-3,4-dihydro-1H-pyrido[2,3-b][1,4]thiazepin-2-one
PubChem CID105356151
Molecular FormulaC10H12N2OS
Molecular Weight208.29 g/mol
Exact Mass208.07
IUPAC Name3,9-dimethyl-3,4-dihydro-1H-pyrido[2,3-b][1,4]thiazepin-2-one
SMILESCc1ccnc2c1NC(=O)C(C)CS2
InChIInChI=1S/C10H12N2OS/c1-6-3-4-11-10-8(6)12-9(13)7(2)5-14-10/h3-4,7H,5H2,1-2H3,(H,12,13)
InChIKeyHFRRQNXEIJHFFC-UHFFFAOYSA-N
XLogP2.07
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.29
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3,9-dimethyl-3,4-dihydro-1H-pyrido[2,3-b][1,4]thiazepin-2-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

3,8-dimethyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]thiazine
CID 114827419
5-methyl-1,3-thiazinane-2,4-dione
CID 13448592
7-methoxy-3-methyl-3,4-dihydro-1H-pyrido[2,3-b][1,4]thiazepin-2-one
CID 105356139
4-methyl-5,6a,7,8,9,10,10a,11-octahydropyrido[2,3-b][1,4]benzodiazepin-6-one
CID 79293397
6-methyl-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-9-one
CID 79966197
6-ethoxy-3-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one
CID 105356162
8-methyl-3-phenyl-3,4-dihydro-1H-pyrido[2,3-b]pyrazin-2-one
CID 79293097
9-hydroxy-3-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one
CID 115098262
3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-6-carbonitrile
CID 105356163
4,9-dimethyl-1,3,4,5-tetrahydropyrido[2,3-b][1,4]diazepin-2-one
CID 79293098
(3S)-7-chloro-3-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one
CID 97184640
7,8-dichloro-3-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one
CID 105356148

Frequently Asked Questions

What is the IUPAC name of 3,9-dimethyl-3,4-dihydro-1H-pyrido[2,3-b][1,4]thiazepin-2-one?
The IUPAC name of 3,9-dimethyl-3,4-dihydro-1H-pyrido[2,3-b][1,4]thiazepin-2-one (CID 105356151) is 3,9-dimethyl-3,4-dihydro-1H-pyrido[2,3-b][1,4]thiazepin-2-one.
What is the SMILES notation for 3,9-dimethyl-3,4-dihydro-1H-pyrido[2,3-b][1,4]thiazepin-2-one?
The canonical SMILES for 3,9-dimethyl-3,4-dihydro-1H-pyrido[2,3-b][1,4]thiazepin-2-one is Cc1ccnc2c1NC(=O)C(C)CS2.
What is the InChIKey of 3,9-dimethyl-3,4-dihydro-1H-pyrido[2,3-b][1,4]thiazepin-2-one?
The InChIKey is HFRRQNXEIJHFFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2OS/c1-6-3-4-11-10-8(6)12-9(13)7(2)5-14-10/h3-4,7H,5H2,1-2H3,(H,12,13).
What are the key properties of 3,9-dimethyl-3,4-dihydro-1H-pyrido[2,3-b][1,4]thiazepin-2-one?
3,9-dimethyl-3,4-dihydro-1H-pyrido[2,3-b][1,4]thiazepin-2-one has a molecular weight of 208.29 g/mol, XLogP of 2.07, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,9-dimethyl-3,4-dihydro-1H-pyrido[2,3-b][1,4]thiazepin-2-one is sourced from PubChem (CID 105356151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).