6-[3-(2,3-dihydroindol-1-yl)-3-oxopropyl]sulfonyl-2-ethyl-4H-1,4-benzothiazin-3-one

C21H22N2O4S2 — CID 20902901

IUPAC6-[3-(2,3-dihydroindol-1-yl)-3-oxopropyl]sulfonyl-2-ethyl-4H-1,4-benzothiazin-3-one
SMILESCCC1Sc2ccc(S(=O)(=O)CCC(=O)N3CCc4ccccc43)cc2NC1=O
InChIInChI=1S/C21H22N2O4S2/c1-2-18-21(25)22-16-13-15(7-8-19(16)28-18)29(26,27)12-10-20(24)23-11-9-14-5-3-4-6-17(14)23/h3-8,13,18H,2,9-12H2,1H3,(H,22,25)
InChIKeyTYWIRKSDBCVRLB-UHFFFAOYSA-N
MW430.55 g/mol
LogP3.26
Rot. Bonds5

About 6-[3-(2,3-dihydroindol-1-yl)-3-oxopropyl]sulfonyl-2-ethyl-4H-1,4-benzothiazin-3-one

6-[3-(2,3-dihydroindol-1-yl)-3-oxopropyl]sulfonyl-2-ethyl-4H-1,4-benzothiazin-3-one (PubChem CID 20902901) has the molecular formula C21H22N2O4S2 and a molecular weight of 430.55 g/mol. Its IUPAC name is 6-[3-(2,3-dihydroindol-1-yl)-3-oxopropyl]sulfonyl-2-ethyl-4H-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name6-[3-(2,3-dihydroindol-1-yl)-3-oxopropyl]sulfonyl-2-ethyl-4H-1,4-benzothiazin-3-one
PubChem CID20902901
Molecular FormulaC21H22N2O4S2
Molecular Weight430.55 g/mol
Exact Mass430.10
IUPAC Name6-[3-(2,3-dihydroindol-1-yl)-3-oxopropyl]sulfonyl-2-ethyl-4H-1,4-benzothiazin-3-one
SMILESCCC1Sc2ccc(S(=O)(=O)CCC(=O)N3CCc4ccccc43)cc2NC1=O
InChIInChI=1S/C21H22N2O4S2/c1-2-18-21(25)22-16-13-15(7-8-19(16)28-18)29(26,27)12-10-20(24)23-11-9-14-5-3-4-6-17(14)23/h3-8,13,18H,2,9-12H2,1H3,(H,22,25)
InChIKeyTYWIRKSDBCVRLB-UHFFFAOYSA-N
XLogP3.26
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.55
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 6-[3-(2,3-dihydroindol-1-yl)-3-oxopropyl]sulfonyl-2-ethyl-4H-1,4-benzothiazin-3-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

7-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]sulfonyl-2-ethyl-4H-1,4-benzothiazin-3-one
CID 155900658
2-ethyl-6-(3-morpholin-4-yl-3-oxopropyl)sulfonyl-4H-1,4-benzothiazin-3-one
CID 20902969
6-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]sulfonyl-2-ethyl-4H-1,4-benzothiazin-3-one
CID 20902929
N-ethyl-3-[(2-ethyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]-N-phenylpropanamide
CID 20902894
N-(3,5-dimethylphenyl)-3-[(2-ethyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanamide
CID 20902930
3-(4-bromophenyl)sulfonyl-1-(2,3-dihydroindol-1-yl)propan-1-one
CID 4087818
N-(3-chlorophenyl)-3-[(2-ethyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanamide
CID 20902878
3-[(2-ethyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]-N-(3-fluorophenyl)propanamide
CID 20902898
N-(3,5-dimethoxyphenyl)-3-[(2-ethyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanamide
CID 20902890
3-[(2-ethyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]-N-(3-methoxyphenyl)propanamide
CID 20902876
N-[2-(4-chlorophenyl)ethyl]-3-[(2-ethyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanamide
CID 20902885
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate
CID 2999626

Frequently Asked Questions

What is the IUPAC name of 6-[3-(2,3-dihydroindol-1-yl)-3-oxopropyl]sulfonyl-2-ethyl-4H-1,4-benzothiazin-3-one?
The IUPAC name of 6-[3-(2,3-dihydroindol-1-yl)-3-oxopropyl]sulfonyl-2-ethyl-4H-1,4-benzothiazin-3-one (CID 20902901) is 6-[3-(2,3-dihydroindol-1-yl)-3-oxopropyl]sulfonyl-2-ethyl-4H-1,4-benzothiazin-3-one.
What is the SMILES notation for 6-[3-(2,3-dihydroindol-1-yl)-3-oxopropyl]sulfonyl-2-ethyl-4H-1,4-benzothiazin-3-one?
The canonical SMILES for 6-[3-(2,3-dihydroindol-1-yl)-3-oxopropyl]sulfonyl-2-ethyl-4H-1,4-benzothiazin-3-one is CCC1Sc2ccc(S(=O)(=O)CCC(=O)N3CCc4ccccc43)cc2NC1=O.
What is the InChIKey of 6-[3-(2,3-dihydroindol-1-yl)-3-oxopropyl]sulfonyl-2-ethyl-4H-1,4-benzothiazin-3-one?
The InChIKey is TYWIRKSDBCVRLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4S2/c1-2-18-21(25)22-16-13-15(7-8-19(16)28-18)29(26,27)12-10-20(24)23-11-9-14-5-3-4-6-17(14)23/h3-8,13,18H,2,9-12H2,1H3,(H,22,25).
What are the key properties of 6-[3-(2,3-dihydroindol-1-yl)-3-oxopropyl]sulfonyl-2-ethyl-4H-1,4-benzothiazin-3-one?
6-[3-(2,3-dihydroindol-1-yl)-3-oxopropyl]sulfonyl-2-ethyl-4H-1,4-benzothiazin-3-one has a molecular weight of 430.55 g/mol, XLogP of 3.26, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(2,3-dihydroindol-1-yl)-3-oxopropyl]sulfonyl-2-ethyl-4H-1,4-benzothiazin-3-one is sourced from PubChem (CID 20902901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).