ethyl 4-[[3,7-bis(dimethylamino)phenothiazine-10-carbonyl]amino]butanoate

C23H30N4O3S — CID 139461111

IUPACethyl 4-[[3,7-bis(dimethylamino)phenothiazine-10-carbonyl]amino]butanoate
SMILESCCOC(=O)CCCNC(=O)N1c2ccc(N(C)C)cc2Sc2cc(N(C)C)ccc21
InChIInChI=1S/C23H30N4O3S/c1-6-30-22(28)8-7-13-24-23(29)27-18-11-9-16(25(2)3)14-20(18)31-21-15-17(26(4)5)10-12-19(21)27/h9-12,14-15H,6-8,13H2,1-5H3,(H,24,29)
InChIKeyGAFCYWIFXDCNMS-UHFFFAOYSA-N
MW442.59 g/mol
LogP4.47
Rot. Bonds7

About ethyl 4-[[3,7-bis(dimethylamino)phenothiazine-10-carbonyl]amino]butanoate

ethyl 4-[[3,7-bis(dimethylamino)phenothiazine-10-carbonyl]amino]butanoate (PubChem CID 139461111) has the molecular formula C23H30N4O3S and a molecular weight of 442.59 g/mol. Its IUPAC name is ethyl 4-[[3,7-bis(dimethylamino)phenothiazine-10-carbonyl]amino]butanoate.

Molecular Properties

Compound Nameethyl 4-[[3,7-bis(dimethylamino)phenothiazine-10-carbonyl]amino]butanoate
PubChem CID139461111
Molecular FormulaC23H30N4O3S
Molecular Weight442.59 g/mol
Exact Mass442.20
IUPAC Nameethyl 4-[[3,7-bis(dimethylamino)phenothiazine-10-carbonyl]amino]butanoate
SMILESCCOC(=O)CCCNC(=O)N1c2ccc(N(C)C)cc2Sc2cc(N(C)C)ccc21
InChIInChI=1S/C23H30N4O3S/c1-6-30-22(28)8-7-13-24-23(29)27-18-11-9-16(25(2)3)14-20(18)31-21-15-17(26(4)5)10-12-19(21)27/h9-12,14-15H,6-8,13H2,1-5H3,(H,24,29)
InChIKeyGAFCYWIFXDCNMS-UHFFFAOYSA-N
XLogP4.47
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.59
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[[3,7-bis(dimethylamino)phenothiazine-10-carbonyl]amino]ethanesulfonate
CID 153427895
2-[[2-[[3,7-bis(dimethylamino)phenothiazine-10-carbonyl]amino]acetyl]amino]ethanesulfonic acid
CID 24895843
3,7-bis(dimethylamino)phenothiazine-10-carbonyl chloride
CID 23558007
ethyl 4-[1-[4-(dimethylamino)phenyl]ethylamino]butanoate
CID 64578318
3,7-bis(dimethylamino)-N'-(4-hydroxyphenyl)sulfonylphenothiazine-10-carbohydrazide
CID 164822712
[3-(dimethylamino)-7-[ethyl(methyl)amino]phenothiazin-10-yl]-phenylmethanone
CID 71181789
ethyl 4-[(5-chloro-2-methylbenzoyl)amino]butanoate
CID 113329829
ethyl 5-[3-(dimethylamino)phenyl]-5-oxopentanoate
CID 24727630
ethyl 4-[4-[[5-(dimethylamino)-2-methylbenzoyl]amino]phenyl]butanoate
CID 67045210
ethyl 4-[(3,4-dimethylbenzoyl)amino]butanoate
CID 60637398
ethyl 4-[(2,5-dichlorobenzoyl)amino]butanoate
CID 60637290
ethyl 4-[(2,5-dichlorothiophene-3-carbonyl)amino]butanoate
CID 103604563

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[3,7-bis(dimethylamino)phenothiazine-10-carbonyl]amino]butanoate?
The IUPAC name of ethyl 4-[[3,7-bis(dimethylamino)phenothiazine-10-carbonyl]amino]butanoate (CID 139461111) is ethyl 4-[[3,7-bis(dimethylamino)phenothiazine-10-carbonyl]amino]butanoate.
What is the SMILES notation for ethyl 4-[[3,7-bis(dimethylamino)phenothiazine-10-carbonyl]amino]butanoate?
The canonical SMILES for ethyl 4-[[3,7-bis(dimethylamino)phenothiazine-10-carbonyl]amino]butanoate is CCOC(=O)CCCNC(=O)N1c2ccc(N(C)C)cc2Sc2cc(N(C)C)ccc21.
What is the InChIKey of ethyl 4-[[3,7-bis(dimethylamino)phenothiazine-10-carbonyl]amino]butanoate?
The InChIKey is GAFCYWIFXDCNMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O3S/c1-6-30-22(28)8-7-13-24-23(29)27-18-11-9-16(25(2)3)14-20(18)31-21-15-17(26(4)5)10-12-19(21)27/h9-12,14-15H,6-8,13H2,1-5H3,(H,24,29).
What are the key properties of ethyl 4-[[3,7-bis(dimethylamino)phenothiazine-10-carbonyl]amino]butanoate?
ethyl 4-[[3,7-bis(dimethylamino)phenothiazine-10-carbonyl]amino]butanoate has a molecular weight of 442.59 g/mol, XLogP of 4.47, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[3,7-bis(dimethylamino)phenothiazine-10-carbonyl]amino]butanoate is sourced from PubChem (CID 139461111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).