[3-(1,1-dioxothiolan-3-yl)-5,6-dimethyl-2,4-dihydrothieno[2,3-d]pyrimidin-1-yl]-(4-methoxyphenyl)methanone

C20H24N2O4S2 — CID 3583874

IUPAC[3-(1,1-dioxothiolan-3-yl)-5,6-dimethyl-2,4-dihydrothieno[2,3-d]pyrimidin-1-yl]-(4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)N2CN(C3CCS(=O)(=O)C3)Cc3c2sc(C)c3C)cc1
InChIInChI=1S/C20H24N2O4S2/c1-13-14(2)27-20-18(13)10-21(16-8-9-28(24,25)11-16)12-22(20)19(23)15-4-6-17(26-3)7-5-15/h4-7,16H,8-12H2,1-3H3
InChIKeyVQCUDYOWQLILGC-UHFFFAOYSA-N
MW420.56 g/mol
LogP2.98
Rot. Bonds3

About [3-(1,1-dioxothiolan-3-yl)-5,6-dimethyl-2,4-dihydrothieno[2,3-d]pyrimidin-1-yl]-(4-methoxyphenyl)methanone

[3-(1,1-dioxothiolan-3-yl)-5,6-dimethyl-2,4-dihydrothieno[2,3-d]pyrimidin-1-yl]-(4-methoxyphenyl)methanone (PubChem CID 3583874) has the molecular formula C20H24N2O4S2 and a molecular weight of 420.56 g/mol. Its IUPAC name is [3-(1,1-dioxothiolan-3-yl)-5,6-dimethyl-2,4-dihydrothieno[2,3-d]pyrimidin-1-yl]-(4-methoxyphenyl)methanone.

Molecular Properties

Compound Name[3-(1,1-dioxothiolan-3-yl)-5,6-dimethyl-2,4-dihydrothieno[2,3-d]pyrimidin-1-yl]-(4-methoxyphenyl)methanone
PubChem CID3583874
Molecular FormulaC20H24N2O4S2
Molecular Weight420.56 g/mol
Exact Mass420.12
IUPAC Name[3-(1,1-dioxothiolan-3-yl)-5,6-dimethyl-2,4-dihydrothieno[2,3-d]pyrimidin-1-yl]-(4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)N2CN(C3CCS(=O)(=O)C3)Cc3c2sc(C)c3C)cc1
InChIInChI=1S/C20H24N2O4S2/c1-13-14(2)27-20-18(13)10-21(16-8-9-28(24,25)11-16)12-22(20)19(23)15-4-6-17(26-3)7-5-15/h4-7,16H,8-12H2,1-3H3
InChIKeyVQCUDYOWQLILGC-UHFFFAOYSA-N
XLogP2.98
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.56
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [3-(1,1-dioxothiolan-3-yl)-5,6-dimethyl-2,4-dihydrothieno[2,3-d]pyrimidin-1-yl]-(4-methoxyphenyl)methanone with MolForge

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Related Compounds

[3-(1,1-dioxothiolan-3-yl)-5,6-dimethyl-2,4-dihydrothieno[2,3-d]pyrimidin-1-yl]-phenylmethanone
CID 3638202
[3-(1,1-dioxothiolan-3-yl)-5,6-dimethyl-2,4-dihydrothieno[2,3-d]pyrimidin-1-yl]-(furan-2-yl)methanone
CID 4294558
[3-[2-(diethylamino)ethyl]-5,6-dimethyl-2,4-dihydrothieno[2,3-d]pyrimidin-1-yl]-(4-methoxyphenyl)methanone
CID 1382577
[5,6-dimethyl-3-(oxolan-2-ylmethyl)-3,4-dihydro-2H-thieno[2,3-d]pyrimidin-3-ium-1-yl]-(4-methoxyphenyl)methanone
CID 4177046
(3-butyl-5,6-dimethyl-3,4-dihydro-2H-thieno[2,3-d]pyrimidin-3-ium-1-yl)-(4-methoxyphenyl)methanone
CID 2062623
[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]methanone
CID 40804918
2-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-N-[(6-methoxynaphthalen-2-yl)methyl]-N-methylacetamide
CID 30653889
(1,1-dioxothiolan-3-yl)-(4-methoxy-2-methylphenyl)methanone
CID 113289660
[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-(4-propylphenyl)methanone
CID 47719992
N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-ethylphenyl)methyl]-4-methoxybenzamide
CID 7123320
N-(1,1-dioxothiolan-3-yl)-2-(4-methoxyphenyl)acetamide
CID 17013970
N-[(Z)-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]methylideneamino]-4-methoxybenzamide
CID 9359244

Frequently Asked Questions

What is the IUPAC name of [3-(1,1-dioxothiolan-3-yl)-5,6-dimethyl-2,4-dihydrothieno[2,3-d]pyrimidin-1-yl]-(4-methoxyphenyl)methanone?
The IUPAC name of [3-(1,1-dioxothiolan-3-yl)-5,6-dimethyl-2,4-dihydrothieno[2,3-d]pyrimidin-1-yl]-(4-methoxyphenyl)methanone (CID 3583874) is [3-(1,1-dioxothiolan-3-yl)-5,6-dimethyl-2,4-dihydrothieno[2,3-d]pyrimidin-1-yl]-(4-methoxyphenyl)methanone.
What is the SMILES notation for [3-(1,1-dioxothiolan-3-yl)-5,6-dimethyl-2,4-dihydrothieno[2,3-d]pyrimidin-1-yl]-(4-methoxyphenyl)methanone?
The canonical SMILES for [3-(1,1-dioxothiolan-3-yl)-5,6-dimethyl-2,4-dihydrothieno[2,3-d]pyrimidin-1-yl]-(4-methoxyphenyl)methanone is COc1ccc(C(=O)N2CN(C3CCS(=O)(=O)C3)Cc3c2sc(C)c3C)cc1.
What is the InChIKey of [3-(1,1-dioxothiolan-3-yl)-5,6-dimethyl-2,4-dihydrothieno[2,3-d]pyrimidin-1-yl]-(4-methoxyphenyl)methanone?
The InChIKey is VQCUDYOWQLILGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O4S2/c1-13-14(2)27-20-18(13)10-21(16-8-9-28(24,25)11-16)12-22(20)19(23)15-4-6-17(26-3)7-5-15/h4-7,16H,8-12H2,1-3H3.
What are the key properties of [3-(1,1-dioxothiolan-3-yl)-5,6-dimethyl-2,4-dihydrothieno[2,3-d]pyrimidin-1-yl]-(4-methoxyphenyl)methanone?
[3-(1,1-dioxothiolan-3-yl)-5,6-dimethyl-2,4-dihydrothieno[2,3-d]pyrimidin-1-yl]-(4-methoxyphenyl)methanone has a molecular weight of 420.56 g/mol, XLogP of 2.98, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1,1-dioxothiolan-3-yl)-5,6-dimethyl-2,4-dihydrothieno[2,3-d]pyrimidin-1-yl]-(4-methoxyphenyl)methanone is sourced from PubChem (CID 3583874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).