2-[5-ethyl-6-methyl-4-oxo-3-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-phenyl-N-prop-2-enylacetamide

C25H29N3O3S2 — CID 45354090

IUPAC2-[5-ethyl-6-methyl-4-oxo-3-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-phenyl-N-prop-2-enylacetamide
SMILESC=CCN(C(=O)CSc1nc2sc(C)c(CC)c2c(=O)n1CC1CCCO1)c1ccccc1
InChIInChI=1S/C25H29N3O3S2/c1-4-13-27(18-10-7-6-8-11-18)21(29)16-32-25-26-23-22(20(5-2)17(3)33-23)24(30)28(25)15-19-12-9-14-31-19/h4,6-8,10-11,19H,1,5,9,12-16H2,2-3H3
InChIKeyBRWUIAZZVHQXFP-UHFFFAOYSA-N
MW483.66 g/mol
LogP4.82
Rot. Bonds9

About 2-[5-ethyl-6-methyl-4-oxo-3-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-phenyl-N-prop-2-enylacetamide

2-[5-ethyl-6-methyl-4-oxo-3-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-phenyl-N-prop-2-enylacetamide (PubChem CID 45354090) has the molecular formula C25H29N3O3S2 and a molecular weight of 483.66 g/mol. Its IUPAC name is 2-[5-ethyl-6-methyl-4-oxo-3-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-phenyl-N-prop-2-enylacetamide.

Molecular Properties

Compound Name2-[5-ethyl-6-methyl-4-oxo-3-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-phenyl-N-prop-2-enylacetamide
PubChem CID45354090
Molecular FormulaC25H29N3O3S2
Molecular Weight483.66 g/mol
Exact Mass483.17
IUPAC Name2-[5-ethyl-6-methyl-4-oxo-3-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-phenyl-N-prop-2-enylacetamide
SMILESC=CCN(C(=O)CSc1nc2sc(C)c(CC)c2c(=O)n1CC1CCCO1)c1ccccc1
InChIInChI=1S/C25H29N3O3S2/c1-4-13-27(18-10-7-6-8-11-18)21(29)16-32-25-26-23-22(20(5-2)17(3)33-23)24(30)28(25)15-19-12-9-14-31-19/h4,6-8,10-11,19H,1,5,9,12-16H2,2-3H3
InChIKeyBRWUIAZZVHQXFP-UHFFFAOYSA-N
XLogP4.82
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.66
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[5-ethyl-6-methyl-4-oxo-3-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-phenyl-N-prop-2-enylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[5-ethyl-6-methyl-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]thieno[2,3-d]pyrimidin-2-yl]sulfanyl-N,N-dimethylacetamide
CID 51454944
2-[2-[5-ethyl-6-methyl-4-oxo-3-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidin-2-yl]sulfanylethyl]isoindole-1,3-dione
CID 16511291
2-[5-ethyl-6-methyl-4-oxo-3-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-pentylacetamide
CID 55401816
2-[[4-oxo-3-(oxolan-2-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-phenyl-N-propan-2-ylacetamide
CID 42975122
2-[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanyl-N,N-bis(prop-2-enyl)acetamide
CID 55319353
5-ethyl-6-methyl-3-(oxolan-2-ylmethyl)-2-(quinolin-8-ylmethylsulfanyl)thieno[2,3-d]pyrimidin-4-one
CID 42928810
N-benzyl-2-[4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]imidazol-2-yl]sulfanyl-N-phenylacetamide
CID 41473395
N-ethyl-2-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 51141535
N,N-dimethyl-2-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylacetamide
CID 7869023
5-ethyl-6-methyl-3-[[(2S)-oxolan-2-yl]methyl]-2-[(1R)-1-(3-propyl-1,2,4-oxadiazol-5-yl)ethyl]sulfanylthieno[2,3-d]pyrimidin-4-one
CID 35159818
N-cyclohexyl-N-methyl-2-[4-oxo-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylacetamide
CID 7515514
ethyl 2-(N-[2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylacetyl]anilino)acetate
CID 3168738

Frequently Asked Questions

What is the IUPAC name of 2-[5-ethyl-6-methyl-4-oxo-3-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-phenyl-N-prop-2-enylacetamide?
The IUPAC name of 2-[5-ethyl-6-methyl-4-oxo-3-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-phenyl-N-prop-2-enylacetamide (CID 45354090) is 2-[5-ethyl-6-methyl-4-oxo-3-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-phenyl-N-prop-2-enylacetamide.
What is the SMILES notation for 2-[5-ethyl-6-methyl-4-oxo-3-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-phenyl-N-prop-2-enylacetamide?
The canonical SMILES for 2-[5-ethyl-6-methyl-4-oxo-3-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-phenyl-N-prop-2-enylacetamide is C=CCN(C(=O)CSc1nc2sc(C)c(CC)c2c(=O)n1CC1CCCO1)c1ccccc1.
What is the InChIKey of 2-[5-ethyl-6-methyl-4-oxo-3-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-phenyl-N-prop-2-enylacetamide?
The InChIKey is BRWUIAZZVHQXFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O3S2/c1-4-13-27(18-10-7-6-8-11-18)21(29)16-32-25-26-23-22(20(5-2)17(3)33-23)24(30)28(25)15-19-12-9-14-31-19/h4,6-8,10-11,19H,1,5,9,12-16H2,2-3H3.
What are the key properties of 2-[5-ethyl-6-methyl-4-oxo-3-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-phenyl-N-prop-2-enylacetamide?
2-[5-ethyl-6-methyl-4-oxo-3-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-phenyl-N-prop-2-enylacetamide has a molecular weight of 483.66 g/mol, XLogP of 4.82, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-ethyl-6-methyl-4-oxo-3-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-phenyl-N-prop-2-enylacetamide is sourced from PubChem (CID 45354090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).