butanedioic acid;(2-chlorophenothiazin-10-yl)-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)methanone

C23H23ClN2O5S — CID 16682416

IUPACbutanedioic acid;(2-chlorophenothiazin-10-yl)-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)methanone
SMILESCN1CCC=C(C(=O)N2c3ccccc3Sc3ccc(Cl)cc32)C1.O=C(O)CCC(=O)O
InChIInChI=1S/C19H17ClN2OS.C4H6O4/c1-21-10-4-5-13(12-21)19(23)22-15-6-2-3-7-17(15)24-18-9-8-14(20)11-16(18)22;5-3(6)1-2-4(7)8/h2-3,5-9,11H,4,10,12H2,1H3;1-2H2,(H,5,6)(H,7,8)
InChIKeyHLNLAYQVMMQQGK-UHFFFAOYSA-N
MW474.97 g/mol
LogP4.67
Rot. Bonds4

About butanedioic acid;(2-chlorophenothiazin-10-yl)-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)methanone

butanedioic acid;(2-chlorophenothiazin-10-yl)-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)methanone (PubChem CID 16682416) has the molecular formula C23H23ClN2O5S and a molecular weight of 474.97 g/mol. Its IUPAC name is butanedioic acid;(2-chlorophenothiazin-10-yl)-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)methanone.

Molecular Properties

Compound Namebutanedioic acid;(2-chlorophenothiazin-10-yl)-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)methanone
PubChem CID16682416
Molecular FormulaC23H23ClN2O5S
Molecular Weight474.97 g/mol
Exact Mass474.10
IUPAC Namebutanedioic acid;(2-chlorophenothiazin-10-yl)-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)methanone
SMILESCN1CCC=C(C(=O)N2c3ccccc3Sc3ccc(Cl)cc32)C1.O=C(O)CCC(=O)O
InChIInChI=1S/C19H17ClN2OS.C4H6O4/c1-21-10-4-5-13(12-21)19(23)22-15-6-2-3-7-17(15)24-18-9-8-14(20)11-16(18)22;5-3(6)1-2-4(7)8/h2-3,5-9,11H,4,10,12H2,1H3;1-2H2,(H,5,6)(H,7,8)
InChIKeyHLNLAYQVMMQQGK-UHFFFAOYSA-N
XLogP4.67
TPSA98.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.97
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of butanedioic acid;(2-chlorophenothiazin-10-yl)-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)methanone?
The IUPAC name of butanedioic acid;(2-chlorophenothiazin-10-yl)-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)methanone (CID 16682416) is butanedioic acid;(2-chlorophenothiazin-10-yl)-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)methanone.
What is the SMILES notation for butanedioic acid;(2-chlorophenothiazin-10-yl)-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)methanone?
The canonical SMILES for butanedioic acid;(2-chlorophenothiazin-10-yl)-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)methanone is CN1CCC=C(C(=O)N2c3ccccc3Sc3ccc(Cl)cc32)C1.O=C(O)CCC(=O)O.
What is the InChIKey of butanedioic acid;(2-chlorophenothiazin-10-yl)-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)methanone?
The InChIKey is HLNLAYQVMMQQGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN2OS.C4H6O4/c1-21-10-4-5-13(12-21)19(23)22-15-6-2-3-7-17(15)24-18-9-8-14(20)11-16(18)22;5-3(6)1-2-4(7)8/h2-3,5-9,11H,4,10,12H2,1H3;1-2H2,(H,5,6)(H,7,8).
What are the key properties of butanedioic acid;(2-chlorophenothiazin-10-yl)-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)methanone?
butanedioic acid;(2-chlorophenothiazin-10-yl)-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)methanone has a molecular weight of 474.97 g/mol, XLogP of 4.67, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butanedioic acid;(2-chlorophenothiazin-10-yl)-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)methanone is sourced from PubChem (CID 16682416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).