(7-acetamido-2-oxochromen-4-yl)methyl 3-phenothiazin-10-ylpropanoate

C27H22N2O5S — CID 2483720

IUPAC(7-acetamido-2-oxochromen-4-yl)methyl 3-phenothiazin-10-ylpropanoate
SMILESCC(=O)Nc1ccc2c(COC(=O)CCN3c4ccccc4Sc4ccccc43)cc(=O)oc2c1
InChIInChI=1S/C27H22N2O5S/c1-17(30)28-19-10-11-20-18(14-27(32)34-23(20)15-19)16-33-26(31)12-13-29-21-6-2-4-8-24(21)35-25-9-5-3-7-22(25)29/h2-11,14-15H,12-13,16H2,1H3,(H,28,30)
InChIKeyUJVIKUNUBSLTFW-UHFFFAOYSA-N
MW486.55 g/mol
LogP5.49
Rot. Bonds6

About (7-acetamido-2-oxochromen-4-yl)methyl 3-phenothiazin-10-ylpropanoate

(7-acetamido-2-oxochromen-4-yl)methyl 3-phenothiazin-10-ylpropanoate (PubChem CID 2483720) has the molecular formula C27H22N2O5S and a molecular weight of 486.55 g/mol. Its IUPAC name is (7-acetamido-2-oxochromen-4-yl)methyl 3-phenothiazin-10-ylpropanoate.

Molecular Properties

Compound Name(7-acetamido-2-oxochromen-4-yl)methyl 3-phenothiazin-10-ylpropanoate
PubChem CID2483720
Molecular FormulaC27H22N2O5S
Molecular Weight486.55 g/mol
Exact Mass486.12
IUPAC Name(7-acetamido-2-oxochromen-4-yl)methyl 3-phenothiazin-10-ylpropanoate
SMILESCC(=O)Nc1ccc2c(COC(=O)CCN3c4ccccc4Sc4ccccc43)cc(=O)oc2c1
InChIInChI=1S/C27H22N2O5S/c1-17(30)28-19-10-11-20-18(14-27(32)34-23(20)15-19)16-33-26(31)12-13-29-21-6-2-4-8-24(21)35-25-9-5-3-7-22(25)29/h2-11,14-15H,12-13,16H2,1H3,(H,28,30)
InChIKeyUJVIKUNUBSLTFW-UHFFFAOYSA-N
XLogP5.49
TPSA88.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.55
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_666_A(13)', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetic acid (7-acetamido-2-oxo-1-benzopyran-4-yl)methyl ester
CID 4884957
N-(4-methyl-2-oxo-2H-chromen-7-yl)-2-(phenylthio)acetamide
CID 26211855
Bis(4-fluorophenyl)-(2-oxo-7-piperidin-1-ylchromen-3-yl)sulfanium
CID 140853170
[7-(Ethylamino)-2-oxochromen-3-yl]-bis(4-fluorophenyl)sulfanium
CID 140853187
(7-Acetamido-2-oxochromen-4-yl)methyl 3-(4-fluorophenyl)sulfanylpropanoate
CID 2568548
3-(2-fluorophenyl)sulfanyl-N-(4-methyl-2-oxochromen-7-yl)propanamide
CID 24509236
(7-Acetamido-2-oxochromen-4-yl)methyl 3-(4-fluorophenyl)sulfonylpropanoate
CID 42899700
(7-Acetamido-2-oxochromen-4-yl)methyl 3-(3,4-difluorophenyl)sulfanylpropanoate
CID 45849390
3-(10H-phenothiazin-10-ylcarbonyl)-2H-chromen-2-one
CID 1187403
N-(4-methyl-2-oxochromen-7-yl)-2-(2-oxo-1,3-benzothiazol-3-yl)acetamide
CID 22423109
4-(10H-phenothiazin-2-yloxymethyl)aniline
CID 22646361
7-(Diethylamino)-3-(2,3-dihydrobenzo[d]thiazol-2-yl)-2h-chromen-2-one
CID 23526228

Frequently Asked Questions

What is the IUPAC name of (7-acetamido-2-oxochromen-4-yl)methyl 3-phenothiazin-10-ylpropanoate?
The IUPAC name of (7-acetamido-2-oxochromen-4-yl)methyl 3-phenothiazin-10-ylpropanoate (CID 2483720) is (7-acetamido-2-oxochromen-4-yl)methyl 3-phenothiazin-10-ylpropanoate.
What is the SMILES notation for (7-acetamido-2-oxochromen-4-yl)methyl 3-phenothiazin-10-ylpropanoate?
The canonical SMILES for (7-acetamido-2-oxochromen-4-yl)methyl 3-phenothiazin-10-ylpropanoate is CC(=O)Nc1ccc2c(COC(=O)CCN3c4ccccc4Sc4ccccc43)cc(=O)oc2c1.
What is the InChIKey of (7-acetamido-2-oxochromen-4-yl)methyl 3-phenothiazin-10-ylpropanoate?
The InChIKey is UJVIKUNUBSLTFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N2O5S/c1-17(30)28-19-10-11-20-18(14-27(32)34-23(20)15-19)16-33-26(31)12-13-29-21-6-2-4-8-24(21)35-25-9-5-3-7-22(25)29/h2-11,14-15H,12-13,16H2,1H3,(H,28,30).
What are the key properties of (7-acetamido-2-oxochromen-4-yl)methyl 3-phenothiazin-10-ylpropanoate?
(7-acetamido-2-oxochromen-4-yl)methyl 3-phenothiazin-10-ylpropanoate has a molecular weight of 486.55 g/mol, XLogP of 5.49, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7-acetamido-2-oxochromen-4-yl)methyl 3-phenothiazin-10-ylpropanoate is sourced from PubChem (CID 2483720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).