2-[2-ethoxy-4-(morpholine-4-carbonyl)anilino]-5-methyl-11,11-dioxopyrido[4,3-b][1,4]benzothiazepin-6-one

C26H26N4O6S — CID 118352420

IUPAC2-[2-ethoxy-4-(morpholine-4-carbonyl)anilino]-5-methyl-11,11-dioxopyrido[4,3-b][1,4]benzothiazepin-6-one
SMILESCCOc1cc(C(=O)N2CCOCC2)ccc1Nc1cc2c(cn1)N(C)C(=O)c1ccccc1S2(=O)=O
InChIInChI=1S/C26H26N4O6S/c1-3-36-21-14-17(25(31)30-10-12-35-13-11-30)8-9-19(21)28-24-15-23-20(16-27-24)29(2)26(32)18-6-4-5-7-22(18)37(23,33)34/h4-9,14-16H,3,10-13H2,1-2H3,(H,27,28)
InChIKeyXGQGMHMCMKLWHT-UHFFFAOYSA-N
MW522.58 g/mol
LogP3.12
Rot. Bonds5

About 2-[2-ethoxy-4-(morpholine-4-carbonyl)anilino]-5-methyl-11,11-dioxopyrido[4,3-b][1,4]benzothiazepin-6-one

2-[2-ethoxy-4-(morpholine-4-carbonyl)anilino]-5-methyl-11,11-dioxopyrido[4,3-b][1,4]benzothiazepin-6-one (PubChem CID 118352420) has the molecular formula C26H26N4O6S and a molecular weight of 522.58 g/mol. Its IUPAC name is 2-[2-ethoxy-4-(morpholine-4-carbonyl)anilino]-5-methyl-11,11-dioxopyrido[4,3-b][1,4]benzothiazepin-6-one.

Molecular Properties

Compound Name2-[2-ethoxy-4-(morpholine-4-carbonyl)anilino]-5-methyl-11,11-dioxopyrido[4,3-b][1,4]benzothiazepin-6-one
PubChem CID118352420
Molecular FormulaC26H26N4O6S
Molecular Weight522.58 g/mol
Exact Mass522.16
IUPAC Name2-[2-ethoxy-4-(morpholine-4-carbonyl)anilino]-5-methyl-11,11-dioxopyrido[4,3-b][1,4]benzothiazepin-6-one
SMILESCCOc1cc(C(=O)N2CCOCC2)ccc1Nc1cc2c(cn1)N(C)C(=O)c1ccccc1S2(=O)=O
InChIInChI=1S/C26H26N4O6S/c1-3-36-21-14-17(25(31)30-10-12-35-13-11-30)8-9-19(21)28-24-15-23-20(16-27-24)29(2)26(32)18-6-4-5-7-22(18)37(23,33)34/h4-9,14-16H,3,10-13H2,1-2H3,(H,27,28)
InChIKeyXGQGMHMCMKLWHT-UHFFFAOYSA-N
XLogP3.12
TPSA118.14 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.58
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(9E)-5-[2-ethoxy-4-[4-(2-morpholin-4-ylethyl)piperazine-1-carbonyl]anilino]-2,10-dimethyl-2,6-diazatricyclo[11.4.0.03,8]heptadeca-1(17),3,5,7,9,13,15-heptaen-12-one
CID 144911226
1-[4-[(5,11-dimethyl-6-oxopyrido[4,3-b][1,4]benzodiazepin-2-yl)amino]-3-ethoxybenzoyl]pyrrolidine-3-carbonitrile
CID 123703165
[3-ethoxy-4-[(12-hydroxy-2,10-dimethyl-2,6-diazatricyclo[11.4.0.03,8]heptadeca-1(17),3,5,7,9,11,13,15-octaen-5-yl)amino]phenyl]-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]methanone
CID 123418725
13-[2-ethoxy-4-[(3S)-3-ethylpyrrolidine-1-carbonyl]anilino]-2,9-dimethyl-6-oxa-2,9,12-triazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one
CID 160903863
4-[(2,9-dimethyl-8-oxo-6-oxa-2,9,12-triazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-13-yl)amino]-3-ethoxybenzoic acid;13-[2-ethoxy-4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)anilino]-2,9-dimethyl-6-oxa-2,9,12-triazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one;methane;molecular fluorine;4-pyrrolidin-1-ylpiperidine;hydrofluoride
CID 161028473
2-[2-methoxy-4-(4-methylpiperazine-1-carbonyl)anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one
CID 46843770
2-[4-[4-[2-hydroxyethyl(methyl)amino]piperidine-1-carbonyl]-2-methylanilino]-5,11-dimethylpyrido[4,3-b][1,4]benzodiazepin-6-one
CID 118352417
(3-amino-4-ethoxyphenyl)-morpholin-4-ylmethanone
CID 28689916
2-[[2-[2-ethoxy-4-(morpholine-4-carbonyl)anilino]-5-iodopyrimidin-4-yl]amino]-N-methylbenzenesulfonamide
CID 70797368
[5-(2-ethoxyanilino)-3-pyridinyl]-(4-methylpiperazin-1-yl)methanone
CID 109230172
(4-butoxy-3-ethoxyphenyl)-morpholin-4-ylmethanone
CID 112762921
morpholin-4-yl-[6-(2-morpholin-4-ylanilino)-3-pyridinyl]methanone
CID 109153485

Frequently Asked Questions

What is the IUPAC name of 2-[2-ethoxy-4-(morpholine-4-carbonyl)anilino]-5-methyl-11,11-dioxopyrido[4,3-b][1,4]benzothiazepin-6-one?
The IUPAC name of 2-[2-ethoxy-4-(morpholine-4-carbonyl)anilino]-5-methyl-11,11-dioxopyrido[4,3-b][1,4]benzothiazepin-6-one (CID 118352420) is 2-[2-ethoxy-4-(morpholine-4-carbonyl)anilino]-5-methyl-11,11-dioxopyrido[4,3-b][1,4]benzothiazepin-6-one.
What is the SMILES notation for 2-[2-ethoxy-4-(morpholine-4-carbonyl)anilino]-5-methyl-11,11-dioxopyrido[4,3-b][1,4]benzothiazepin-6-one?
The canonical SMILES for 2-[2-ethoxy-4-(morpholine-4-carbonyl)anilino]-5-methyl-11,11-dioxopyrido[4,3-b][1,4]benzothiazepin-6-one is CCOc1cc(C(=O)N2CCOCC2)ccc1Nc1cc2c(cn1)N(C)C(=O)c1ccccc1S2(=O)=O.
What is the InChIKey of 2-[2-ethoxy-4-(morpholine-4-carbonyl)anilino]-5-methyl-11,11-dioxopyrido[4,3-b][1,4]benzothiazepin-6-one?
The InChIKey is XGQGMHMCMKLWHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O6S/c1-3-36-21-14-17(25(31)30-10-12-35-13-11-30)8-9-19(21)28-24-15-23-20(16-27-24)29(2)26(32)18-6-4-5-7-22(18)37(23,33)34/h4-9,14-16H,3,10-13H2,1-2H3,(H,27,28).
What are the key properties of 2-[2-ethoxy-4-(morpholine-4-carbonyl)anilino]-5-methyl-11,11-dioxopyrido[4,3-b][1,4]benzothiazepin-6-one?
2-[2-ethoxy-4-(morpholine-4-carbonyl)anilino]-5-methyl-11,11-dioxopyrido[4,3-b][1,4]benzothiazepin-6-one has a molecular weight of 522.58 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-ethoxy-4-(morpholine-4-carbonyl)anilino]-5-methyl-11,11-dioxopyrido[4,3-b][1,4]benzothiazepin-6-one is sourced from PubChem (CID 118352420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).