(2-oxo-2-phenothiazin-10-ylethyl) 3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate

C30H23ClN2O4S — CID 4043095

IUPAC(2-oxo-2-phenothiazin-10-ylethyl) 3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate
SMILESO=C(CC(NC(=O)c1ccccc1Cl)c1ccccc1)OCC(=O)N1c2ccccc2Sc2ccccc21
InChIInChI=1S/C30H23ClN2O4S/c31-22-13-5-4-12-21(22)30(36)32-23(20-10-2-1-3-11-20)18-29(35)37-19-28(34)33-24-14-6-8-16-26(24)38-27-17-9-7-15-25(27)33/h1-17,23H,18-19H2,(H,32,36)
InChIKeyAXCBVHASYRMUQQ-UHFFFAOYSA-N
MW543.04 g/mol
LogP6.57
Rot. Bonds7

About (2-oxo-2-phenothiazin-10-ylethyl) 3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate

(2-oxo-2-phenothiazin-10-ylethyl) 3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate (PubChem CID 4043095) has the molecular formula C30H23ClN2O4S and a molecular weight of 543.04 g/mol. Its IUPAC name is (2-oxo-2-phenothiazin-10-ylethyl) 3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate.

Molecular Properties

Compound Name(2-oxo-2-phenothiazin-10-ylethyl) 3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate
PubChem CID4043095
Molecular FormulaC30H23ClN2O4S
Molecular Weight543.04 g/mol
Exact Mass542.11
IUPAC Name(2-oxo-2-phenothiazin-10-ylethyl) 3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate
SMILESO=C(CC(NC(=O)c1ccccc1Cl)c1ccccc1)OCC(=O)N1c2ccccc2Sc2ccccc21
InChIInChI=1S/C30H23ClN2O4S/c31-22-13-5-4-12-21(22)30(36)32-23(20-10-2-1-3-11-20)18-29(35)37-19-28(34)33-24-14-6-8-16-26(24)38-27-17-9-7-15-25(27)33/h1-17,23H,18-19H2,(H,32,36)
InChIKeyAXCBVHASYRMUQQ-UHFFFAOYSA-N
XLogP6.57
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.04
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2-oxo-2-phenothiazin-10-ylethyl) 3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate with MolForge

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Related Compounds

benzyl (3S)-3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate
CID 7198296
[2-oxo-2-(1-phenylethylamino)ethyl] 3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate
CID 55306218
cyanomethyl 3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate
CID 42967927
(4-chlorophenyl) (3S)-3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate
CID 7900869
[2-(4-carbamoylanilino)-2-oxoethyl] (3R)-3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate
CID 2519734
[(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] (3S)-3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate
CID 2484711
[2-(3-fluoroanilino)-2-oxoethyl] (3R)-3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate
CID 2364120
2-chloro-N-[(1S)-3-(2,3-dihydroindol-1-yl)-3-oxo-1-phenylpropyl]benzamide
CID 2115437
3-(1,3-dioxoisoindol-2-yl)propyl 3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate
CID 55373722
[2-(butylcarbamoylamino)-2-oxoethyl] 3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate
CID 55418410
2-chloro-N-[(1R)-2-hydroxy-1-phenylethyl]benzamide
CID 39374837
[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] (3R)-3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate
CID 7198266

Frequently Asked Questions

What is the IUPAC name of (2-oxo-2-phenothiazin-10-ylethyl) 3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate?
The IUPAC name of (2-oxo-2-phenothiazin-10-ylethyl) 3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate (CID 4043095) is (2-oxo-2-phenothiazin-10-ylethyl) 3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate.
What is the SMILES notation for (2-oxo-2-phenothiazin-10-ylethyl) 3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate?
The canonical SMILES for (2-oxo-2-phenothiazin-10-ylethyl) 3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate is O=C(CC(NC(=O)c1ccccc1Cl)c1ccccc1)OCC(=O)N1c2ccccc2Sc2ccccc21.
What is the InChIKey of (2-oxo-2-phenothiazin-10-ylethyl) 3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate?
The InChIKey is AXCBVHASYRMUQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23ClN2O4S/c31-22-13-5-4-12-21(22)30(36)32-23(20-10-2-1-3-11-20)18-29(35)37-19-28(34)33-24-14-6-8-16-26(24)38-27-17-9-7-15-25(27)33/h1-17,23H,18-19H2,(H,32,36).
What are the key properties of (2-oxo-2-phenothiazin-10-ylethyl) 3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate?
(2-oxo-2-phenothiazin-10-ylethyl) 3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate has a molecular weight of 543.04 g/mol, XLogP of 6.57, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-2-phenothiazin-10-ylethyl) 3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate is sourced from PubChem (CID 4043095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).