N-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)-2-[(7-methyl-4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide

C22H27N5O4S2 — CID 46605820

IUPACN-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)-2-[(7-methyl-4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
SMILESC=CCn1c(SCC(=O)NN2C(=O)NC(C)(CC)C2=O)nc2sc3c(c2c1=O)CCC(C)C3
InChIInChI=1S/C22H27N5O4S2/c1-5-9-26-18(29)16-13-8-7-12(3)10-14(13)33-17(16)23-21(26)32-11-15(28)25-27-19(30)22(4,6-2)24-20(27)31/h5,12H,1,6-11H2,2-4H3,(H,24,31)(H,25,28)
InChIKeyISGXLEOQSGFIEZ-UHFFFAOYSA-N
MW489.62 g/mol
LogP2.61
Rot. Bonds7

About N-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)-2-[(7-methyl-4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide

N-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)-2-[(7-methyl-4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide (PubChem CID 46605820) has the molecular formula C22H27N5O4S2 and a molecular weight of 489.62 g/mol. Its IUPAC name is N-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)-2-[(7-methyl-4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)-2-[(7-methyl-4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
PubChem CID46605820
Molecular FormulaC22H27N5O4S2
Molecular Weight489.62 g/mol
Exact Mass489.15
IUPAC NameN-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)-2-[(7-methyl-4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
SMILESC=CCn1c(SCC(=O)NN2C(=O)NC(C)(CC)C2=O)nc2sc3c(c2c1=O)CCC(C)C3
InChIInChI=1S/C22H27N5O4S2/c1-5-9-26-18(29)16-13-8-7-12(3)10-14(13)33-17(16)23-21(26)32-11-15(28)25-27-19(30)22(4,6-2)24-20(27)31/h5,12H,1,6-11H2,2-4H3,(H,24,31)(H,25,28)
InChIKeyISGXLEOQSGFIEZ-UHFFFAOYSA-N
XLogP2.61
TPSA113.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.62
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)-2-[(7-methyl-4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide with MolForge

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Related Compounds

N-butan-2-yl-2-[(7-methyl-4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 3644710
(7S)-7-methyl-2-(2-oxopropylsulfanyl)-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7168092
N-cyclohexyl-2-[(7-methyl-4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 4013353
2-[(7-methyl-4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 3591123
N-benzyl-2-[(7-methyl-4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 3904593
N-(tert-butylcarbamoyl)-2-[[(7R)-7-methyl-4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 41201806
N-[4-(diethylamino)phenyl]-2-[(7-methyl-4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 4306519
2-[[(7R)-7-methyl-4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(2-phenylethyl)acetamide
CID 982677
(7R)-7-methyl-2-phenacylsulfanyl-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 1241159
N-tert-butyl-2-[methyl-[2-[(7-methyl-4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]acetamide
CID 55398696
N-(2-chlorophenyl)-2-[(7-methyl-4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 3913890
pentyl 2-[[(7R)-7-methyl-4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetate
CID 7367263

Frequently Asked Questions

What is the IUPAC name of N-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)-2-[(7-methyl-4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide?
The IUPAC name of N-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)-2-[(7-methyl-4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide (CID 46605820) is N-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)-2-[(7-methyl-4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)-2-[(7-methyl-4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)-2-[(7-methyl-4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide is C=CCn1c(SCC(=O)NN2C(=O)NC(C)(CC)C2=O)nc2sc3c(c2c1=O)CCC(C)C3.
What is the InChIKey of N-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)-2-[(7-methyl-4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide?
The InChIKey is ISGXLEOQSGFIEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O4S2/c1-5-9-26-18(29)16-13-8-7-12(3)10-14(13)33-17(16)23-21(26)32-11-15(28)25-27-19(30)22(4,6-2)24-20(27)31/h5,12H,1,6-11H2,2-4H3,(H,24,31)(H,25,28).
What are the key properties of N-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)-2-[(7-methyl-4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide?
N-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)-2-[(7-methyl-4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide has a molecular weight of 489.62 g/mol, XLogP of 2.61, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)-2-[(7-methyl-4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 46605820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).