11-(3,4,5-trimethoxyphenyl)-5,11-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one

C25H21NO4S — CID 2950766

IUPAC11-(3,4,5-trimethoxyphenyl)-5,11-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one
SMILESCOc1cc(C2Sc3ccccc3NC3=C2C(=O)c2ccccc23)cc(OC)c1OC
InChIInChI=1S/C25H21NO4S/c1-28-18-12-14(13-19(29-2)24(18)30-3)25-21-22(15-8-4-5-9-16(15)23(21)27)26-17-10-6-7-11-20(17)31-25/h4-13,25-26H,1-3H3
InChIKeyPQFJEWKLYNXFGB-UHFFFAOYSA-N
MW431.51 g/mol
LogP5.58
Rot. Bonds4

About 11-(3,4,5-trimethoxyphenyl)-5,11-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one

11-(3,4,5-trimethoxyphenyl)-5,11-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one (PubChem CID 2950766) has the molecular formula C25H21NO4S and a molecular weight of 431.51 g/mol. Its IUPAC name is 11-(3,4,5-trimethoxyphenyl)-5,11-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one.

Molecular Properties

Compound Name11-(3,4,5-trimethoxyphenyl)-5,11-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one
PubChem CID2950766
Molecular FormulaC25H21NO4S
Molecular Weight431.51 g/mol
Exact Mass431.12
IUPAC Name11-(3,4,5-trimethoxyphenyl)-5,11-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one
SMILESCOc1cc(C2Sc3ccccc3NC3=C2C(=O)c2ccccc23)cc(OC)c1OC
InChIInChI=1S/C25H21NO4S/c1-28-18-12-14(13-19(29-2)24(18)30-3)25-21-22(15-8-4-5-9-16(15)23(21)27)26-17-10-6-7-11-20(17)31-25/h4-13,25-26H,1-3H3
InChIKeyPQFJEWKLYNXFGB-UHFFFAOYSA-N
XLogP5.58
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.51
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 11-(3,4,5-trimethoxyphenyl)-5,11-dihydroindeno[2,1-c][1,5]benzothiazepin-12-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

(11R)-11-(2,5-dimethoxyphenyl)-5,11-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one
CID 1128092
(11S)-11-(4-tert-butylphenyl)-5,11-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one
CID 2201999
(11R)-11-(4-tert-butylphenyl)-5,11-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one
CID 2202000
11-pyridin-3-yl-5,11-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one
CID 3152568
11-(furan-2-yl)-5,11-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one
CID 3129754
[4-[(11R)-12-oxo-5,11-dihydroindeno[2,1-c][1,5]benzothiazepin-11-yl]phenyl] 4-acetamidobenzenesulfonate
CID 92906381
(11S)-11-(2-chloro-6-fluorophenyl)-5,11-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one
CID 7339760
(4S)-4-(3,4-dimethylphenyl)-1,4-dihydroindeno[1,2-d][1,3]thiazine-2,5-dione
CID 937360
(6S)-6-(4-hydroxy-3-methoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[c][1,5]benzothiazepin-7-one
CID 7220141
4-(4-methylphenyl)-1,4-dihydroindeno[1,2-d][1,3]thiazine-2,5-dione
CID 3148621
2-cyanoethyl 2-methyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate
CID 102097757
12-(4-methoxyphenyl)-2-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene-10,14-dione
CID 21177329

Frequently Asked Questions

What is the IUPAC name of 11-(3,4,5-trimethoxyphenyl)-5,11-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one?
The IUPAC name of 11-(3,4,5-trimethoxyphenyl)-5,11-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one (CID 2950766) is 11-(3,4,5-trimethoxyphenyl)-5,11-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one.
What is the SMILES notation for 11-(3,4,5-trimethoxyphenyl)-5,11-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one?
The canonical SMILES for 11-(3,4,5-trimethoxyphenyl)-5,11-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one is COc1cc(C2Sc3ccccc3NC3=C2C(=O)c2ccccc23)cc(OC)c1OC.
What is the InChIKey of 11-(3,4,5-trimethoxyphenyl)-5,11-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one?
The InChIKey is PQFJEWKLYNXFGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21NO4S/c1-28-18-12-14(13-19(29-2)24(18)30-3)25-21-22(15-8-4-5-9-16(15)23(21)27)26-17-10-6-7-11-20(17)31-25/h4-13,25-26H,1-3H3.
What are the key properties of 11-(3,4,5-trimethoxyphenyl)-5,11-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one?
11-(3,4,5-trimethoxyphenyl)-5,11-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one has a molecular weight of 431.51 g/mol, XLogP of 5.58, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(3,4,5-trimethoxyphenyl)-5,11-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one is sourced from PubChem (CID 2950766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).