N-[3-[5-(dimethylamino)-7-oxothieno[3,2-b]pyran-3-yl]phenyl]prop-2-enamide

C18H16N2O3S — CID 146319919

IUPACN-[3-[5-(dimethylamino)-7-oxothieno[3,2-b]pyran-3-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(-c2csc3c(=O)cc(N(C)C)oc23)c1
InChIInChI=1S/C18H16N2O3S/c1-4-15(22)19-12-7-5-6-11(8-12)13-10-24-18-14(21)9-16(20(2)3)23-17(13)18/h4-10H,1H2,2-3H3,(H,19,22)
InChIKeyBRKPEKFBTAJSLG-UHFFFAOYSA-N
MW340.40 g/mol
LogP3.71
Rot. Bonds4

About N-[3-[5-(dimethylamino)-7-oxothieno[3,2-b]pyran-3-yl]phenyl]prop-2-enamide

N-[3-[5-(dimethylamino)-7-oxothieno[3,2-b]pyran-3-yl]phenyl]prop-2-enamide (PubChem CID 146319919) has the molecular formula C18H16N2O3S and a molecular weight of 340.40 g/mol. Its IUPAC name is N-[3-[5-(dimethylamino)-7-oxothieno[3,2-b]pyran-3-yl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[5-(dimethylamino)-7-oxothieno[3,2-b]pyran-3-yl]phenyl]prop-2-enamide
PubChem CID146319919
Molecular FormulaC18H16N2O3S
Molecular Weight340.40 g/mol
Exact Mass340.09
IUPAC NameN-[3-[5-(dimethylamino)-7-oxothieno[3,2-b]pyran-3-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(-c2csc3c(=O)cc(N(C)C)oc23)c1
InChIInChI=1S/C18H16N2O3S/c1-4-15(22)19-12-7-5-6-11(8-12)13-10-24-18-14(21)9-16(20(2)3)23-17(13)18/h4-10H,1H2,2-3H3,(H,19,22)
InChIKeyBRKPEKFBTAJSLG-UHFFFAOYSA-N
XLogP3.71
TPSA62.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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
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
N-[3-(4-methylphenyl)phenyl]prop-2-enamide
CID 166431632
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-(4,6-diamino-1,3,5-triazin-2-yl)phenyl]prop-2-enamide
CID 131876477
N-(4-methyl-3-thiophen-3-ylphenyl)prop-2-enamide
CID 166408377
N-[3-[6-(methylamino)naphthalen-2-yl]phenyl]prop-2-enamide
CID 162526691
N-(3-tert-butylphenyl)prop-2-enamide
CID 59788882
N,N-diethyl-3-(prop-2-enoylamino)benzamide
CID 43616413
N-(3-methoxyphenyl)prop-2-enamide
CID 4069606
N-[3-[2-amino-6-(methylamino)pyrimidin-4-yl]phenyl]prop-2-enamide
CID 90190210

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-(dimethylamino)-7-oxothieno[3,2-b]pyran-3-yl]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[5-(dimethylamino)-7-oxothieno[3,2-b]pyran-3-yl]phenyl]prop-2-enamide (CID 146319919) is N-[3-[5-(dimethylamino)-7-oxothieno[3,2-b]pyran-3-yl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[5-(dimethylamino)-7-oxothieno[3,2-b]pyran-3-yl]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[5-(dimethylamino)-7-oxothieno[3,2-b]pyran-3-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(-c2csc3c(=O)cc(N(C)C)oc23)c1.
What is the InChIKey of N-[3-[5-(dimethylamino)-7-oxothieno[3,2-b]pyran-3-yl]phenyl]prop-2-enamide?
The InChIKey is BRKPEKFBTAJSLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O3S/c1-4-15(22)19-12-7-5-6-11(8-12)13-10-24-18-14(21)9-16(20(2)3)23-17(13)18/h4-10H,1H2,2-3H3,(H,19,22).
What are the key properties of N-[3-[5-(dimethylamino)-7-oxothieno[3,2-b]pyran-3-yl]phenyl]prop-2-enamide?
N-[3-[5-(dimethylamino)-7-oxothieno[3,2-b]pyran-3-yl]phenyl]prop-2-enamide has a molecular weight of 340.40 g/mol, XLogP of 3.71, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-(dimethylamino)-7-oxothieno[3,2-b]pyran-3-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 146319919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).