2-(3,3-dimethyl-2-oxobutyl)sulfanyl-6-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one

C21H22N2O2S2 — CID 7886144

IUPAC2-(3,3-dimethyl-2-oxobutyl)sulfanyl-6-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
SMILESC=CCn1c(SCC(=O)C(C)(C)C)nc2sc(-c3ccccc3)cc2c1=O
InChIInChI=1S/C21H22N2O2S2/c1-5-11-23-19(25)15-12-16(14-9-7-6-8-10-14)27-18(15)22-20(23)26-13-17(24)21(2,3)4/h5-10,12H,1,11,13H2,2-4H3
InChIKeyZMVRMBSDDUTLED-UHFFFAOYSA-N
MW398.55 g/mol
LogP5.02
Rot. Bonds6

About 2-(3,3-dimethyl-2-oxobutyl)sulfanyl-6-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one

2-(3,3-dimethyl-2-oxobutyl)sulfanyl-6-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one (PubChem CID 7886144) has the molecular formula C21H22N2O2S2 and a molecular weight of 398.55 g/mol. Its IUPAC name is 2-(3,3-dimethyl-2-oxobutyl)sulfanyl-6-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(3,3-dimethyl-2-oxobutyl)sulfanyl-6-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
PubChem CID7886144
Molecular FormulaC21H22N2O2S2
Molecular Weight398.55 g/mol
Exact Mass398.11
IUPAC Name2-(3,3-dimethyl-2-oxobutyl)sulfanyl-6-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
SMILESC=CCn1c(SCC(=O)C(C)(C)C)nc2sc(-c3ccccc3)cc2c1=O
InChIInChI=1S/C21H22N2O2S2/c1-5-11-23-19(25)15-12-16(14-9-7-6-8-10-14)27-18(15)22-20(23)26-13-17(24)21(2,3)4/h5-10,12H,1,11,13H2,2-4H3
InChIKeyZMVRMBSDDUTLED-UHFFFAOYSA-N
XLogP5.02
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.55
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(2-methylpropyl)-2-(4-oxo-6-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 7558194
N-[2-(4-oxo-6-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]-2-phenylacetamide
CID 16568952
N-(2-methyl-4-oxopentan-3-yl)-2-(4-oxo-6-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 55484043
N-(2,5-difluorophenyl)-2-(4-oxo-6-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 55320152
(2R)-N-cyclopropyl-2-(4-oxo-6-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide
CID 7886135
2-(4-oxo-6-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)acetamide
CID 39530243
N-(ethylcarbamoyl)-2-(4-oxo-6-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide
CID 42970606
diethyl 5-[2,5-dimethyl-3-[2-(4-oxo-6-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]pyrrol-1-yl]benzene-1,3-dicarboxylate
CID 3916809
2-(3-methyl-4-oxo-6-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 35772562
N-tert-butyl-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide
CID 2696280
methyl 2-[[2-(6-methyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]benzoate
CID 6491667
N,N-dimethyl-2-(5-methyl-4-oxo-6-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 8673103

Frequently Asked Questions

What is the IUPAC name of 2-(3,3-dimethyl-2-oxobutyl)sulfanyl-6-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-(3,3-dimethyl-2-oxobutyl)sulfanyl-6-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one (CID 7886144) is 2-(3,3-dimethyl-2-oxobutyl)sulfanyl-6-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-(3,3-dimethyl-2-oxobutyl)sulfanyl-6-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-(3,3-dimethyl-2-oxobutyl)sulfanyl-6-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one is C=CCn1c(SCC(=O)C(C)(C)C)nc2sc(-c3ccccc3)cc2c1=O.
What is the InChIKey of 2-(3,3-dimethyl-2-oxobutyl)sulfanyl-6-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is ZMVRMBSDDUTLED-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O2S2/c1-5-11-23-19(25)15-12-16(14-9-7-6-8-10-14)27-18(15)22-20(23)26-13-17(24)21(2,3)4/h5-10,12H,1,11,13H2,2-4H3.
What are the key properties of 2-(3,3-dimethyl-2-oxobutyl)sulfanyl-6-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one?
2-(3,3-dimethyl-2-oxobutyl)sulfanyl-6-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 398.55 g/mol, XLogP of 5.02, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-dimethyl-2-oxobutyl)sulfanyl-6-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 7886144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).