3-[3-(ethenylsulfanylamino)phenyl]-5-morpholin-4-ylthieno[3,2-b]pyran-7-one

C19H18N2O3S2 — CID 153397307

IUPAC3-[3-(ethenylsulfanylamino)phenyl]-5-morpholin-4-ylthieno[3,2-b]pyran-7-one
SMILESC=CSNc1cccc(-c2csc3c(=O)cc(N4CCOCC4)oc23)c1
InChIInChI=1S/C19H18N2O3S2/c1-2-26-20-14-5-3-4-13(10-14)15-12-25-19-16(22)11-17(24-18(15)19)21-6-8-23-9-7-21/h2-5,10-12,20H,1,6-9H2
InChIKeyMTWSQCMSWCQOLW-UHFFFAOYSA-N
MW386.50 g/mol
LogP4.56
Rot. Bonds5

About 3-[3-(ethenylsulfanylamino)phenyl]-5-morpholin-4-ylthieno[3,2-b]pyran-7-one

3-[3-(ethenylsulfanylamino)phenyl]-5-morpholin-4-ylthieno[3,2-b]pyran-7-one (PubChem CID 153397307) has the molecular formula C19H18N2O3S2 and a molecular weight of 386.50 g/mol. Its IUPAC name is 3-[3-(ethenylsulfanylamino)phenyl]-5-morpholin-4-ylthieno[3,2-b]pyran-7-one.

Molecular Properties

Compound Name3-[3-(ethenylsulfanylamino)phenyl]-5-morpholin-4-ylthieno[3,2-b]pyran-7-one
PubChem CID153397307
Molecular FormulaC19H18N2O3S2
Molecular Weight386.50 g/mol
Exact Mass386.08
IUPAC Name3-[3-(ethenylsulfanylamino)phenyl]-5-morpholin-4-ylthieno[3,2-b]pyran-7-one
SMILESC=CSNc1cccc(-c2csc3c(=O)cc(N4CCOCC4)oc23)c1
InChIInChI=1S/C19H18N2O3S2/c1-2-26-20-14-5-3-4-13(10-14)15-12-25-19-16(22)11-17(24-18(15)19)21-6-8-23-9-7-21/h2-5,10-12,20H,1,6-9H2
InChIKeyMTWSQCMSWCQOLW-UHFFFAOYSA-N
XLogP4.56
TPSA54.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethane;5-morpholin-4-yl-3-phenylthieno[3,2-b]pyran-7-one
CID 143839150
2-chloro-2-fluoro-N-[3-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)phenyl]acetamide
CID 146320046
N-[3-(7-oxo-5-piperazin-1-ylthieno[3,2-b]pyran-3-yl)phenyl]prop-2-enamide
CID 146319976
ethane;5-morpholin-4-yl-3-(3-propanoylphenyl)thieno[3,2-b]pyran-7-one
CID 142505751
2-[[6-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)indol-1-yl]methyl]prop-2-enal
CID 166764674
N-hydroxy-4-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)benzamide
CID 118547301
5-morpholin-4-yl-3-[4-(5-oxohept-6-enyl)phenyl]thieno[3,2-b]pyran-7-one
CID 157029185
7-cyclopentyl-2-[3-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)anilino]pyrrolo[2,3-d]pyrimidine-6-carbaldehyde
CID 135275912
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
3-(4-ethenylsulfanyl-7-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl)-5-morpholin-4-ylthieno[3,2-b]pyran-7-one
CID 153397315
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
tert-butyl 4-[3-[3-(methylamino)phenyl]-7-oxothieno[3,2-b]pyran-5-yl]piperazine-1-carboxylate
CID 153397314

Frequently Asked Questions

What is the IUPAC name of 3-[3-(ethenylsulfanylamino)phenyl]-5-morpholin-4-ylthieno[3,2-b]pyran-7-one?
The IUPAC name of 3-[3-(ethenylsulfanylamino)phenyl]-5-morpholin-4-ylthieno[3,2-b]pyran-7-one (CID 153397307) is 3-[3-(ethenylsulfanylamino)phenyl]-5-morpholin-4-ylthieno[3,2-b]pyran-7-one.
What is the SMILES notation for 3-[3-(ethenylsulfanylamino)phenyl]-5-morpholin-4-ylthieno[3,2-b]pyran-7-one?
The canonical SMILES for 3-[3-(ethenylsulfanylamino)phenyl]-5-morpholin-4-ylthieno[3,2-b]pyran-7-one is C=CSNc1cccc(-c2csc3c(=O)cc(N4CCOCC4)oc23)c1.
What is the InChIKey of 3-[3-(ethenylsulfanylamino)phenyl]-5-morpholin-4-ylthieno[3,2-b]pyran-7-one?
The InChIKey is MTWSQCMSWCQOLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O3S2/c1-2-26-20-14-5-3-4-13(10-14)15-12-25-19-16(22)11-17(24-18(15)19)21-6-8-23-9-7-21/h2-5,10-12,20H,1,6-9H2.
What are the key properties of 3-[3-(ethenylsulfanylamino)phenyl]-5-morpholin-4-ylthieno[3,2-b]pyran-7-one?
3-[3-(ethenylsulfanylamino)phenyl]-5-morpholin-4-ylthieno[3,2-b]pyran-7-one has a molecular weight of 386.50 g/mol, XLogP of 4.56, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(ethenylsulfanylamino)phenyl]-5-morpholin-4-ylthieno[3,2-b]pyran-7-one is sourced from PubChem (CID 153397307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).