N-[2-(3,4-dimethoxyphenyl)ethyl]-5-[(2,5-dimethylphenyl)methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide

C33H32N2O6S — CID 46255486

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-5-[(2,5-dimethylphenyl)methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCOc1ccc(CCNC(=O)c2ccc3c(c2)N(Cc2cc(C)ccc2C)C(=O)c2ccccc2S3(=O)=O)cc1OC
InChIInChI=1S/C33H32N2O6S/c1-21-9-10-22(2)25(17-21)20-35-27-19-24(32(36)34-16-15-23-11-13-28(40-3)29(18-23)41-4)12-14-31(27)42(38,39)30-8-6-5-7-26(30)33(35)37/h5-14,17-19H,15-16,20H2,1-4H3,(H,34,36)
InChIKeyDCZKNNPOBREISY-UHFFFAOYSA-N
MW584.69 g/mol
LogP5.29
Rot. Bonds8

About N-[2-(3,4-dimethoxyphenyl)ethyl]-5-[(2,5-dimethylphenyl)methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-5-[(2,5-dimethylphenyl)methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 46255486) has the molecular formula C33H32N2O6S and a molecular weight of 584.69 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-5-[(2,5-dimethylphenyl)methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-5-[(2,5-dimethylphenyl)methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide
PubChem CID46255486
Molecular FormulaC33H32N2O6S
Molecular Weight584.69 g/mol
Exact Mass584.20
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-5-[(2,5-dimethylphenyl)methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCOc1ccc(CCNC(=O)c2ccc3c(c2)N(Cc2cc(C)ccc2C)C(=O)c2ccccc2S3(=O)=O)cc1OC
InChIInChI=1S/C33H32N2O6S/c1-21-9-10-22(2)25(17-21)20-35-27-19-24(32(36)34-16-15-23-11-13-28(40-3)29(18-23)41-4)12-14-31(27)42(38,39)30-8-6-5-7-26(30)33(35)37/h5-14,17-19H,15-16,20H2,1-4H3,(H,34,36)
InChIKeyDCZKNNPOBREISY-UHFFFAOYSA-N
XLogP5.29
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.69
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-[(2,5-dimethylphenyl)methyl]-N-(3-methoxypropyl)-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 20861223
5-[(4-fluorophenyl)methyl]-N-[(2-methoxyphenyl)methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 20861190
5-[(2,5-dimethylphenyl)methyl]-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 92663244
5-[(4-fluorophenyl)methyl]-N-[(4-methylphenyl)methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 20861183
(11R)-5-[(4-chlorophenyl)methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 98208061
5-[(4-chlorophenyl)methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 3403841
N-butyl-5-[(4-chlorophenyl)methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 20861144
5-[(2-chloro-4-fluorophenyl)methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 5185155
N-[2-(dibutylamino)ethyl]-5-[(3-methylphenyl)methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 53206956
methyl 5-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxylate
CID 46285446
5-[(2,5-dimethylphenyl)methyl]-N-[(4-methylphenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 3676381
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(1,3-dioxoisoindol-2-yl)benzamide
CID 4863732

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-5-[(2,5-dimethylphenyl)methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-5-[(2,5-dimethylphenyl)methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide (CID 46255486) is N-[2-(3,4-dimethoxyphenyl)ethyl]-5-[(2,5-dimethylphenyl)methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-5-[(2,5-dimethylphenyl)methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-5-[(2,5-dimethylphenyl)methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide is COc1ccc(CCNC(=O)c2ccc3c(c2)N(Cc2cc(C)ccc2C)C(=O)c2ccccc2S3(=O)=O)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-5-[(2,5-dimethylphenyl)methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide?
The InChIKey is DCZKNNPOBREISY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32N2O6S/c1-21-9-10-22(2)25(17-21)20-35-27-19-24(32(36)34-16-15-23-11-13-28(40-3)29(18-23)41-4)12-14-31(27)42(38,39)30-8-6-5-7-26(30)33(35)37/h5-14,17-19H,15-16,20H2,1-4H3,(H,34,36).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-5-[(2,5-dimethylphenyl)methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-5-[(2,5-dimethylphenyl)methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 584.69 g/mol, XLogP of 5.29, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-5-[(2,5-dimethylphenyl)methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 46255486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).