[1,2-bis(diethylamino)phenothiazin-10-yl]-phenylmethanone

C27H31N3OS — CID 174694419

IUPAC[1,2-bis(diethylamino)phenothiazin-10-yl]-phenylmethanone
SMILESCCN(CC)c1ccc2c(c1N(CC)CC)N(C(=O)c1ccccc1)c1ccccc1S2
InChIInChI=1S/C27H31N3OS/c1-5-28(6-2)22-18-19-24-26(25(22)29(7-3)8-4)30(21-16-12-13-17-23(21)32-24)27(31)20-14-10-9-11-15-20/h9-19H,5-8H2,1-4H3
InChIKeyKMVFNZOLABZXIU-UHFFFAOYSA-N
MW445.63 g/mol
LogP6.82
Rot. Bonds7

About [1,2-bis(diethylamino)phenothiazin-10-yl]-phenylmethanone

[1,2-bis(diethylamino)phenothiazin-10-yl]-phenylmethanone (PubChem CID 174694419) has the molecular formula C27H31N3OS and a molecular weight of 445.63 g/mol. Its IUPAC name is [1,2-bis(diethylamino)phenothiazin-10-yl]-phenylmethanone.

Molecular Properties

Compound Name[1,2-bis(diethylamino)phenothiazin-10-yl]-phenylmethanone
PubChem CID174694419
Molecular FormulaC27H31N3OS
Molecular Weight445.63 g/mol
Exact Mass445.22
IUPAC Name[1,2-bis(diethylamino)phenothiazin-10-yl]-phenylmethanone
SMILESCCN(CC)c1ccc2c(c1N(CC)CC)N(C(=O)c1ccccc1)c1ccccc1S2
InChIInChI=1S/C27H31N3OS/c1-5-28(6-2)22-18-19-24-26(25(22)29(7-3)8-4)30(21-16-12-13-17-23(21)32-24)27(31)20-14-10-9-11-15-20/h9-19H,5-8H2,1-4H3
InChIKeyKMVFNZOLABZXIU-UHFFFAOYSA-N
XLogP6.82
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.63
LogP ≤ 56.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(diethylamino)phenothiazine-10-carboxylic acid
CID 137365111
1-ethylphenothiazine-10-carboxylic acid;hydrochloride
CID 174463458
(4-methoxyphenyl)-phenothiazin-10-ylmethanone
CID 1237217
[3-(dimethylamino)-7-[ethyl(methyl)amino]phenothiazin-10-yl]-phenylmethanone
CID 71181789
1-(dimethylamino)-N-ethylphenothiazine-10-carboxamide
CID 170311642
3-(diethylamino)-2-methyl-1-phenothiazin-10-ylbutan-1-one
CID 3029960
3-propanoylphenothiazine-10-carboxylic acid
CID 154096158
(3-chloro-4-ethoxyphenyl)-phenothiazin-10-ylmethanone
CID 71517523
1-pyrrolidin-1-ylphenothiazine-10-carboxylic acid
CID 137367001
methylamino phenothiazine-10-carboxylate;hydrochloride
CID 16680311
1-(2-chlorophenothiazin-10-yl)-2-(dimethylamino)ethanone
CID 709851
(4-ethylpiperazin-4-ium-1-yl)-phenothiazin-10-ylmethanone
CID 7368449

Frequently Asked Questions

What is the IUPAC name of [1,2-bis(diethylamino)phenothiazin-10-yl]-phenylmethanone?
The IUPAC name of [1,2-bis(diethylamino)phenothiazin-10-yl]-phenylmethanone (CID 174694419) is [1,2-bis(diethylamino)phenothiazin-10-yl]-phenylmethanone.
What is the SMILES notation for [1,2-bis(diethylamino)phenothiazin-10-yl]-phenylmethanone?
The canonical SMILES for [1,2-bis(diethylamino)phenothiazin-10-yl]-phenylmethanone is CCN(CC)c1ccc2c(c1N(CC)CC)N(C(=O)c1ccccc1)c1ccccc1S2.
What is the InChIKey of [1,2-bis(diethylamino)phenothiazin-10-yl]-phenylmethanone?
The InChIKey is KMVFNZOLABZXIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3OS/c1-5-28(6-2)22-18-19-24-26(25(22)29(7-3)8-4)30(21-16-12-13-17-23(21)32-24)27(31)20-14-10-9-11-15-20/h9-19H,5-8H2,1-4H3.
What are the key properties of [1,2-bis(diethylamino)phenothiazin-10-yl]-phenylmethanone?
[1,2-bis(diethylamino)phenothiazin-10-yl]-phenylmethanone has a molecular weight of 445.63 g/mol, XLogP of 6.82, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1,2-bis(diethylamino)phenothiazin-10-yl]-phenylmethanone is sourced from PubChem (CID 174694419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).