N-[[3-(4-methoxyphenyl)sulfanylphenyl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide

C28H22N2O5S2 — CID 126716873

IUPACN-[[3-(4-methoxyphenyl)sulfanylphenyl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCOc1ccc(Sc2cccc(CNC(=O)c3ccc4c(c3)NC(=O)c3ccccc3S4(=O)=O)c2)cc1
InChIInChI=1S/C28H22N2O5S2/c1-35-20-10-12-21(13-11-20)36-22-6-4-5-18(15-22)17-29-27(31)19-9-14-26-24(16-19)30-28(32)23-7-2-3-8-25(23)37(26,33)34/h2-16H,17H2,1H3,(H,29,31)(H,30,32)
InChIKeyGTPOLLQXFXTOHF-UHFFFAOYSA-N
MW530.63 g/mol
LogP5.17
Rot. Bonds6

About N-[[3-(4-methoxyphenyl)sulfanylphenyl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide

N-[[3-(4-methoxyphenyl)sulfanylphenyl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 126716873) has the molecular formula C28H22N2O5S2 and a molecular weight of 530.63 g/mol. Its IUPAC name is N-[[3-(4-methoxyphenyl)sulfanylphenyl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

Compound NameN-[[3-(4-methoxyphenyl)sulfanylphenyl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
PubChem CID126716873
Molecular FormulaC28H22N2O5S2
Molecular Weight530.63 g/mol
Exact Mass530.10
IUPAC NameN-[[3-(4-methoxyphenyl)sulfanylphenyl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCOc1ccc(Sc2cccc(CNC(=O)c3ccc4c(c3)NC(=O)c3ccccc3S4(=O)=O)c2)cc1
InChIInChI=1S/C28H22N2O5S2/c1-35-20-10-12-21(13-11-20)36-22-6-4-5-18(15-22)17-29-27(31)19-9-14-26-24(16-19)30-28(32)23-7-2-3-8-25(23)37(26,33)34/h2-16H,17H2,1H3,(H,29,31)(H,30,32)
InChIKeyGTPOLLQXFXTOHF-UHFFFAOYSA-N
XLogP5.17
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.63
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[[3-(4-methoxyphenyl)sulfanylphenyl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide 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

N-[[3-[3-(hydroxymethyl)phenyl]sulfanylphenyl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 140910700
N-[(4-fluorophenyl)methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 123598148
dichloromethane;N-[[6-[(4-hydroxyphenyl)methyl]-3-pyridinyl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;N-[[6-[(4-methoxyphenyl)methyl]-3-pyridinyl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;tribromoborane
CID 159934158
N-[[4-(4-fluorophenyl)phenyl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 140910741
N-[[3-(4-hydroxyphenyl)sulfanylphenyl]methyl]-6-oxo-5H-benzo[b][1,4]benzoxazepine-3-carboxamide
CID 126716796
6,11,11-trioxo-N-[[4-(6-oxo-1H-pyridin-3-yl)phenyl]methyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 126697142
N-[[2-(2-fluoro-4-hydroxyphenyl)pyrimidin-5-yl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 139436453
ethane;N-[[3-[(4-methoxyphenyl)methyl]phenyl]methyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 145277824
6,11,11-trioxo-N-[[5-(trifluoromethyl)thiophen-2-yl]methyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 161157026
4-methoxy-N-[[3-[[(4-methoxybenzoyl)amino]methyl]phenyl]methyl]benzamide
CID 4118576
lithium;methyl 4-[5-[[(6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carbonyl)amino]methyl]-1,3-thiazol-2-yl]benzoate;4-[5-[[(6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carbonyl)amino]methyl]-1,3-thiazol-2-yl]benzoic acid;hydroxide
CID 159108732
N-[[2-(4-aminophenyl)-1,3-thiazol-5-yl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 126719448

Frequently Asked Questions

What is the IUPAC name of N-[[3-(4-methoxyphenyl)sulfanylphenyl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide?
The IUPAC name of N-[[3-(4-methoxyphenyl)sulfanylphenyl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide (CID 126716873) is N-[[3-(4-methoxyphenyl)sulfanylphenyl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide.
What is the SMILES notation for N-[[3-(4-methoxyphenyl)sulfanylphenyl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide?
The canonical SMILES for N-[[3-(4-methoxyphenyl)sulfanylphenyl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide is COc1ccc(Sc2cccc(CNC(=O)c3ccc4c(c3)NC(=O)c3ccccc3S4(=O)=O)c2)cc1.
What is the InChIKey of N-[[3-(4-methoxyphenyl)sulfanylphenyl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide?
The InChIKey is GTPOLLQXFXTOHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N2O5S2/c1-35-20-10-12-21(13-11-20)36-22-6-4-5-18(15-22)17-29-27(31)19-9-14-26-24(16-19)30-28(32)23-7-2-3-8-25(23)37(26,33)34/h2-16H,17H2,1H3,(H,29,31)(H,30,32).
What are the key properties of N-[[3-(4-methoxyphenyl)sulfanylphenyl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide?
N-[[3-(4-methoxyphenyl)sulfanylphenyl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 530.63 g/mol, XLogP of 5.17, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(4-methoxyphenyl)sulfanylphenyl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 126716873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).