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

C19H22N2O3S2 — CID 3638202

IUPAC[3-(1,1-dioxothiolan-3-yl)-5,6-dimethyl-2,4-dihydrothieno[2,3-d]pyrimidin-1-yl]-phenylmethanone
SMILESCc1sc2c(c1C)CN(C1CCS(=O)(=O)C1)CN2C(=O)c1ccccc1
InChIInChI=1S/C19H22N2O3S2/c1-13-14(2)25-19-17(13)10-20(16-8-9-26(23,24)11-16)12-21(19)18(22)15-6-4-3-5-7-15/h3-7,16H,8-12H2,1-2H3
InChIKeyUXWLEABKSOXZIR-UHFFFAOYSA-N
MW390.53 g/mol
LogP2.97
Rot. Bonds2

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

[3-(1,1-dioxothiolan-3-yl)-5,6-dimethyl-2,4-dihydrothieno[2,3-d]pyrimidin-1-yl]-phenylmethanone (PubChem CID 3638202) has the molecular formula C19H22N2O3S2 and a molecular weight of 390.53 g/mol. Its IUPAC name is [3-(1,1-dioxothiolan-3-yl)-5,6-dimethyl-2,4-dihydrothieno[2,3-d]pyrimidin-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[3-(1,1-dioxothiolan-3-yl)-5,6-dimethyl-2,4-dihydrothieno[2,3-d]pyrimidin-1-yl]-phenylmethanone
PubChem CID3638202
Molecular FormulaC19H22N2O3S2
Molecular Weight390.53 g/mol
Exact Mass390.11
IUPAC Name[3-(1,1-dioxothiolan-3-yl)-5,6-dimethyl-2,4-dihydrothieno[2,3-d]pyrimidin-1-yl]-phenylmethanone
SMILESCc1sc2c(c1C)CN(C1CCS(=O)(=O)C1)CN2C(=O)c1ccccc1
InChIInChI=1S/C19H22N2O3S2/c1-13-14(2)25-19-17(13)10-20(16-8-9-26(23,24)11-16)12-21(19)18(22)15-6-4-3-5-7-15/h3-7,16H,8-12H2,1-2H3
InChIKeyUXWLEABKSOXZIR-UHFFFAOYSA-N
XLogP2.97
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.53
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[3-(1,1-dioxothiolan-3-yl)-5,6-dimethyl-2,4-dihydrothieno[2,3-d]pyrimidin-1-yl]-(4-methoxyphenyl)methanone
CID 3583874
[3-(1,1-dioxothiolan-3-yl)-5,6-dimethyl-2,4-dihydrothieno[2,3-d]pyrimidin-1-yl]-(furan-2-yl)methanone
CID 4294558
(5,6-dimethyl-3-prop-2-enyl-2,4-dihydrothieno[2,3-d]pyrimidin-1-yl)-phenylmethanone
CID 748660
[5,6-dimethyl-3-(pyridin-3-ylmethyl)-3,4-dihydro-2H-thieno[2,3-d]pyrimidin-3-ium-1-yl]-phenylmethanone
CID 4106819
[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-(4-propylphenyl)methanone
CID 47719992
(E)-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-3-phenylprop-2-en-1-one
CID 134033946
N-benzyl-4-(1,1-dioxothiolan-3-yl)piperazine-1-carboxamide
CID 24664554
1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-(2-methylphenyl)sulfanylethanone
CID 85026741
[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]methanone
CID 40804918
ethyl 3-[4-(1,1-dioxothiolan-3-yl)piperazine-1-carbonyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate
CID 56573441
4-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]benzoic acid
CID 52983630
1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-(2-methylphenoxy)ethanone
CID 85026674

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]-phenylmethanone?
The IUPAC name of [3-(1,1-dioxothiolan-3-yl)-5,6-dimethyl-2,4-dihydrothieno[2,3-d]pyrimidin-1-yl]-phenylmethanone (CID 3638202) is [3-(1,1-dioxothiolan-3-yl)-5,6-dimethyl-2,4-dihydrothieno[2,3-d]pyrimidin-1-yl]-phenylmethanone.
What is the SMILES notation for [3-(1,1-dioxothiolan-3-yl)-5,6-dimethyl-2,4-dihydrothieno[2,3-d]pyrimidin-1-yl]-phenylmethanone?
The canonical SMILES for [3-(1,1-dioxothiolan-3-yl)-5,6-dimethyl-2,4-dihydrothieno[2,3-d]pyrimidin-1-yl]-phenylmethanone is Cc1sc2c(c1C)CN(C1CCS(=O)(=O)C1)CN2C(=O)c1ccccc1.
What is the InChIKey of [3-(1,1-dioxothiolan-3-yl)-5,6-dimethyl-2,4-dihydrothieno[2,3-d]pyrimidin-1-yl]-phenylmethanone?
The InChIKey is UXWLEABKSOXZIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O3S2/c1-13-14(2)25-19-17(13)10-20(16-8-9-26(23,24)11-16)12-21(19)18(22)15-6-4-3-5-7-15/h3-7,16H,8-12H2,1-2H3.
What are the key properties of [3-(1,1-dioxothiolan-3-yl)-5,6-dimethyl-2,4-dihydrothieno[2,3-d]pyrimidin-1-yl]-phenylmethanone?
[3-(1,1-dioxothiolan-3-yl)-5,6-dimethyl-2,4-dihydrothieno[2,3-d]pyrimidin-1-yl]-phenylmethanone has a molecular weight of 390.53 g/mol, XLogP of 2.97, 2 rotatable bonds, 0 hydrogen bond donors, and 5 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]-phenylmethanone is sourced from PubChem (CID 3638202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).