3-(3-aminophenyl)-5-morpholin-4-ylthieno[3,2-b]pyran-7-thione;N-[3-(5-morpholin-4-yl-7-sulfanylidenethieno[3,2-b]pyran-3-yl)phenyl]prop-2-enamide;prop-2-enoyl chloride

C40H37ClN4O6S4 — CID 158939312

IUPAC3-(3-aminophenyl)-5-morpholin-4-ylthieno[3,2-b]pyran-7-thione;N-[3-(5-morpholin-4-yl-7-sulfanylidenethieno[3,2-b]pyran-3-yl)phenyl]prop-2-enamide;prop-2-enoyl chloride
SMILESC=CC(=O)Cl.C=CC(=O)Nc1cccc(-c2csc3c(=S)cc(N4CCOCC4)oc23)c1.Nc1cccc(-c2csc3c(=S)cc(N4CCOCC4)oc23)c1
InChIInChI=1S/C20H18N2O3S2.C17H16N2O2S2.C3H3ClO/c1-2-17(23)21-14-5-3-4-13(10-14)15-12-27-20-16(26)11-18(25-19(15)20)22-6-8-24-9-7-22;18-12-3-1-2-11(8-12)13-10-23-17-14(22)9-15(21-16(13)17)19-4-6-20-7-5-19;1-2-3(4)5/h2-5,10-12H,1,6-9H2,(H,21,23);1-3,8-10H,4-7,18H2;2H,1H2
InChIKeyJKAXAGXAWYNVRT-UHFFFAOYSA-N
MW833.48 g/mol
LogP10.10
Rot. Bonds7

About 3-(3-aminophenyl)-5-morpholin-4-ylthieno[3,2-b]pyran-7-thione;N-[3-(5-morpholin-4-yl-7-sulfanylidenethieno[3,2-b]pyran-3-yl)phenyl]prop-2-enamide;prop-2-enoyl chloride

3-(3-aminophenyl)-5-morpholin-4-ylthieno[3,2-b]pyran-7-thione;N-[3-(5-morpholin-4-yl-7-sulfanylidenethieno[3,2-b]pyran-3-yl)phenyl]prop-2-enamide;prop-2-enoyl chloride (PubChem CID 158939312) has the molecular formula C40H37ClN4O6S4 and a molecular weight of 833.48 g/mol. Its IUPAC name is 3-(3-aminophenyl)-5-morpholin-4-ylthieno[3,2-b]pyran-7-thione;N-[3-(5-morpholin-4-yl-7-sulfanylidenethieno[3,2-b]pyran-3-yl)phenyl]prop-2-enamide;prop-2-enoyl chloride.

Molecular Properties

Compound Name3-(3-aminophenyl)-5-morpholin-4-ylthieno[3,2-b]pyran-7-thione;N-[3-(5-morpholin-4-yl-7-sulfanylidenethieno[3,2-b]pyran-3-yl)phenyl]prop-2-enamide;prop-2-enoyl chloride
PubChem CID158939312
Molecular FormulaC40H37ClN4O6S4
Molecular Weight833.48 g/mol
Exact Mass832.13
IUPAC Name3-(3-aminophenyl)-5-morpholin-4-ylthieno[3,2-b]pyran-7-thione;N-[3-(5-morpholin-4-yl-7-sulfanylidenethieno[3,2-b]pyran-3-yl)phenyl]prop-2-enamide;prop-2-enoyl chloride
SMILESC=CC(=O)Cl.C=CC(=O)Nc1cccc(-c2csc3c(=S)cc(N4CCOCC4)oc23)c1.Nc1cccc(-c2csc3c(=S)cc(N4CCOCC4)oc23)c1
InChIInChI=1S/C20H18N2O3S2.C17H16N2O2S2.C3H3ClO/c1-2-17(23)21-14-5-3-4-13(10-14)15-12-27-20-16(26)11-18(25-19(15)20)22-6-8-24-9-7-22;18-12-3-1-2-11(8-12)13-10-23-17-14(22)9-15(21-16(13)17)19-4-6-20-7-5-19;1-2-3(4)5/h2-5,10-12H,1,6-9H2,(H,21,23);1-3,8-10H,4-7,18H2;2H,1H2
InChIKeyJKAXAGXAWYNVRT-UHFFFAOYSA-N
XLogP10.10
TPSA123.41 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500833.48
LogP ≤ 510.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 3-(3-aminophenyl)-5-morpholin-4-ylthieno[3,2-b]pyran-7-thione;N-[3-(5-morpholin-4-yl-7-sulfanylidenethieno[3,2-b]pyran-3-yl)phenyl]prop-2-enamide;prop-2-enoyl chloride with MolForge

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Related Compounds

N-[3-(7-oxo-5-piperazin-1-ylthieno[3,2-b]pyran-3-yl)phenyl]prop-2-enamide
CID 146319976
2-chloro-2-fluoro-N-[3-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)phenyl]acetamide
CID 146320046
3-[3-(ethenylsulfanylamino)phenyl]-5-morpholin-4-ylthieno[3,2-b]pyran-7-one
CID 153397307
N-[3-[5-(dimethylamino)-7-oxothieno[3,2-b]pyran-3-yl]phenyl]prop-2-enamide
CID 146319919
ethane;5-morpholin-4-yl-3-(3-propanoylphenyl)thieno[3,2-b]pyran-7-one
CID 142505751
ethane;5-morpholin-4-yl-3-phenylthieno[3,2-b]pyran-7-one
CID 143839150
8-(3-aminophenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]quinazolin-2-amine;methane;N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]phenyl]prop-2-enamide;prop-2-enoyl chloride
CID 162105137
5-morpholin-4-yl-3-(4-prop-2-enoyl-2,3-dihydro-1H-quinoxalin-6-yl)thieno[3,2-b]pyran-7-one
CID 146320011
N-[3-[4-amino-2-[(6-morpholin-4-yl-3-pyridinyl)amino]quinazolin-8-yl]phenyl]prop-2-enamide
CID 118162922
5-morpholin-4-yl-3-[4-(5-oxohept-6-enyl)phenyl]thieno[3,2-b]pyran-7-one
CID 157029185
N-hydroxy-4-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)benzamide
CID 118547301
N-[3-[2-(4-morpholin-4-ylanilino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]phenyl]prop-2-enamide
CID 122616667

Frequently Asked Questions

What is the IUPAC name of 3-(3-aminophenyl)-5-morpholin-4-ylthieno[3,2-b]pyran-7-thione;N-[3-(5-morpholin-4-yl-7-sulfanylidenethieno[3,2-b]pyran-3-yl)phenyl]prop-2-enamide;prop-2-enoyl chloride?
The IUPAC name of 3-(3-aminophenyl)-5-morpholin-4-ylthieno[3,2-b]pyran-7-thione;N-[3-(5-morpholin-4-yl-7-sulfanylidenethieno[3,2-b]pyran-3-yl)phenyl]prop-2-enamide;prop-2-enoyl chloride (CID 158939312) is 3-(3-aminophenyl)-5-morpholin-4-ylthieno[3,2-b]pyran-7-thione;N-[3-(5-morpholin-4-yl-7-sulfanylidenethieno[3,2-b]pyran-3-yl)phenyl]prop-2-enamide;prop-2-enoyl chloride.
What is the SMILES notation for 3-(3-aminophenyl)-5-morpholin-4-ylthieno[3,2-b]pyran-7-thione;N-[3-(5-morpholin-4-yl-7-sulfanylidenethieno[3,2-b]pyran-3-yl)phenyl]prop-2-enamide;prop-2-enoyl chloride?
The canonical SMILES for 3-(3-aminophenyl)-5-morpholin-4-ylthieno[3,2-b]pyran-7-thione;N-[3-(5-morpholin-4-yl-7-sulfanylidenethieno[3,2-b]pyran-3-yl)phenyl]prop-2-enamide;prop-2-enoyl chloride is C=CC(=O)Cl.C=CC(=O)Nc1cccc(-c2csc3c(=S)cc(N4CCOCC4)oc23)c1.Nc1cccc(-c2csc3c(=S)cc(N4CCOCC4)oc23)c1.
What is the InChIKey of 3-(3-aminophenyl)-5-morpholin-4-ylthieno[3,2-b]pyran-7-thione;N-[3-(5-morpholin-4-yl-7-sulfanylidenethieno[3,2-b]pyran-3-yl)phenyl]prop-2-enamide;prop-2-enoyl chloride?
The InChIKey is JKAXAGXAWYNVRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O3S2.C17H16N2O2S2.C3H3ClO/c1-2-17(23)21-14-5-3-4-13(10-14)15-12-27-20-16(26)11-18(25-19(15)20)22-6-8-24-9-7-22;18-12-3-1-2-11(8-12)13-10-23-17-14(22)9-15(21-16(13)17)19-4-6-20-7-5-19;1-2-3(4)5/h2-5,10-12H,1,6-9H2,(H,21,23);1-3,8-10H,4-7,18H2;2H,1H2.
What are the key properties of 3-(3-aminophenyl)-5-morpholin-4-ylthieno[3,2-b]pyran-7-thione;N-[3-(5-morpholin-4-yl-7-sulfanylidenethieno[3,2-b]pyran-3-yl)phenyl]prop-2-enamide;prop-2-enoyl chloride?
3-(3-aminophenyl)-5-morpholin-4-ylthieno[3,2-b]pyran-7-thione;N-[3-(5-morpholin-4-yl-7-sulfanylidenethieno[3,2-b]pyran-3-yl)phenyl]prop-2-enamide;prop-2-enoyl chloride has a molecular weight of 833.48 g/mol, XLogP of 10.10, 7 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-aminophenyl)-5-morpholin-4-ylthieno[3,2-b]pyran-7-thione;N-[3-(5-morpholin-4-yl-7-sulfanylidenethieno[3,2-b]pyran-3-yl)phenyl]prop-2-enamide;prop-2-enoyl chloride is sourced from PubChem (CID 158939312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).