N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide

C21H21N3O4S3 — CID 40903371

IUPACN-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
SMILESC=CCn1c(SCC(=O)N[C@H]2CCS(=O)(=O)C2)nc2scc(-c3ccccc3)c2c1=O
InChIInChI=1S/C21H21N3O4S3/c1-2-9-24-20(26)18-16(14-6-4-3-5-7-14)11-29-19(18)23-21(24)30-12-17(25)22-15-8-10-31(27,28)13-15/h2-7,11,15H,1,8-10,12-13H2,(H,22,25)/t15-/m0/s1
InChIKeyXZHDLVGGZFRHNL-HNNXBMFYSA-N
MW475.62 g/mol
LogP2.71
Rot. Bonds7

About N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide

N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide (PubChem CID 40903371) has the molecular formula C21H21N3O4S3 and a molecular weight of 475.62 g/mol. Its IUPAC name is N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
PubChem CID40903371
Molecular FormulaC21H21N3O4S3
Molecular Weight475.62 g/mol
Exact Mass475.07
IUPAC NameN-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
SMILESC=CCn1c(SCC(=O)N[C@H]2CCS(=O)(=O)C2)nc2scc(-c3ccccc3)c2c1=O
InChIInChI=1S/C21H21N3O4S3/c1-2-9-24-20(26)18-16(14-6-4-3-5-7-14)11-29-19(18)23-21(24)30-12-17(25)22-15-8-10-31(27,28)13-15/h2-7,11,15H,1,8-10,12-13H2,(H,22,25)/t15-/m0/s1
InChIKeyXZHDLVGGZFRHNL-HNNXBMFYSA-N
XLogP2.71
TPSA98.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.62
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-(3-methylbutan-2-yl)-2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 4876394
N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 6601373
N-(2-fluorophenyl)-2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 985293
2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
CID 40914153
N-(4-methyl-1,3-thiazol-2-yl)-2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 40914039
2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(2R)-4-phenylbutan-2-yl]acetamide
CID 2450514
N-[[4-(dimethylamino)phenyl]methyl]-2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 92543869
2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
CID 40914055
N-cyclohexyl-N-ethyl-2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 16541462
N'-[2-[5-(4-methylphenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetyl]benzohydrazide
CID 3318905
2-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]sulfanyl-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
CID 42963782
N-(2-ethylphenyl)-2-[5-(4-methylphenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide
CID 40883902

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide?
The IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide (CID 40903371) is N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide.
What is the SMILES notation for N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide?
The canonical SMILES for N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide is C=CCn1c(SCC(=O)N[C@H]2CCS(=O)(=O)C2)nc2scc(-c3ccccc3)c2c1=O.
What is the InChIKey of N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide?
The InChIKey is XZHDLVGGZFRHNL-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H21N3O4S3/c1-2-9-24-20(26)18-16(14-6-4-3-5-7-14)11-29-19(18)23-21(24)30-12-17(25)22-15-8-10-31(27,28)13-15/h2-7,11,15H,1,8-10,12-13H2,(H,22,25)/t15-/m0/s1.
What are the key properties of N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide?
N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide has a molecular weight of 475.62 g/mol, XLogP of 2.71, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide is sourced from PubChem (CID 40903371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).