(2S)-2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-5,6-dimethyl-2,3-dihydro-1H-thieno[2,3-d]pyrimidin-4-one

C17H16N2O3S — CID 679140

IUPAC(2S)-2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-5,6-dimethyl-2,3-dihydro-1H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2c(c1C)C(=O)N[C@H](/C=C/c1ccc3c(c1)OCO3)N2
InChIInChI=1S/C17H16N2O3S/c1-9-10(2)23-17-15(9)16(20)18-14(19-17)6-4-11-3-5-12-13(7-11)22-8-21-12/h3-7,14,19H,8H2,1-2H3,(H,18,20)/b6-4+/t14-/m0/s1
InChIKeySYHZTZFMVWUEKV-YVZNUBBCSA-N
MW328.39 g/mol
LogP3.29
Rot. Bonds2

About (2S)-2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-5,6-dimethyl-2,3-dihydro-1H-thieno[2,3-d]pyrimidin-4-one

(2S)-2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-5,6-dimethyl-2,3-dihydro-1H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 679140) has the molecular formula C17H16N2O3S and a molecular weight of 328.39 g/mol. Its IUPAC name is (2S)-2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-5,6-dimethyl-2,3-dihydro-1H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name(2S)-2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-5,6-dimethyl-2,3-dihydro-1H-thieno[2,3-d]pyrimidin-4-one
PubChem CID679140
Molecular FormulaC17H16N2O3S
Molecular Weight328.39 g/mol
Exact Mass328.09
IUPAC Name(2S)-2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-5,6-dimethyl-2,3-dihydro-1H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2c(c1C)C(=O)N[C@H](/C=C/c1ccc3c(c1)OCO3)N2
InChIInChI=1S/C17H16N2O3S/c1-9-10(2)23-17-15(9)16(20)18-14(19-17)6-4-11-3-5-12-13(7-11)22-8-21-12/h3-7,14,19H,8H2,1-2H3,(H,18,20)/b6-4+/t14-/m0/s1
InChIKeySYHZTZFMVWUEKV-YVZNUBBCSA-N
XLogP3.29
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-5,6-dimethyl-2,3-dihydro-1H-thieno[2,3-d]pyrimidin-4-one with MolForge

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Related Compounds

(5S)-5-[(Z)-2-(1,3-benzodioxol-5-yl)ethenyl]-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
CID 92853465
2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-3,4-dimethoxy-2,3-dihydropyran-6-one
CID 5371651
formaldehyde;5-[(E)-prop-1-enyl]-1,3-benzodioxole
CID 6442051
(Z)-4-(1,3-benzodioxol-5-yl)but-3-en-2-one
CID 5385558
2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-2,3-dihydropyran-6-one
CID 122677448
2-[(E)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethenyl]-6-methylpiperidine
CID 116685916
(E)-3-(1,3-benzodioxol-5-yl)prop-2-enal
CID 5374493
2-[(E)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethenyl]-6-methylpiperidine
CID 116685982
5-[(Z)-2-bromoethenyl]-1,3-benzodioxole
CID 11310703
(E)-3-(1,3-benzodioxol-5-yl)-N-cycloheptyl-N-methylprop-2-enamide
CID 51287153
(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-1,3-thiazolidine-2-carbothialdehyde
CID 174608118
(3E,5E)-3,5-bis(1,3-benzodioxol-5-ylmethylidene)-1-methylpiperidin-1-ium-4-one
CID 7276934

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-5,6-dimethyl-2,3-dihydro-1H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of (2S)-2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-5,6-dimethyl-2,3-dihydro-1H-thieno[2,3-d]pyrimidin-4-one (CID 679140) is (2S)-2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-5,6-dimethyl-2,3-dihydro-1H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for (2S)-2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-5,6-dimethyl-2,3-dihydro-1H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for (2S)-2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-5,6-dimethyl-2,3-dihydro-1H-thieno[2,3-d]pyrimidin-4-one is Cc1sc2c(c1C)C(=O)N[C@H](/C=C/c1ccc3c(c1)OCO3)N2.
What is the InChIKey of (2S)-2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-5,6-dimethyl-2,3-dihydro-1H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is SYHZTZFMVWUEKV-YVZNUBBCSA-N. The full InChI is InChI=1S/C17H16N2O3S/c1-9-10(2)23-17-15(9)16(20)18-14(19-17)6-4-11-3-5-12-13(7-11)22-8-21-12/h3-7,14,19H,8H2,1-2H3,(H,18,20)/b6-4+/t14-/m0/s1.
What are the key properties of (2S)-2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-5,6-dimethyl-2,3-dihydro-1H-thieno[2,3-d]pyrimidin-4-one?
(2S)-2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-5,6-dimethyl-2,3-dihydro-1H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 328.39 g/mol, XLogP of 3.29, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-5,6-dimethyl-2,3-dihydro-1H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 679140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).