N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-2-(2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide

C21H23N3O3S3 — CID 41166419

IUPACN-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-2-(2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
SMILESCCN(C(=O)CSc1nc(C)nc2sc(-c3ccccc3)cc12)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C21H23N3O3S3/c1-3-24(16-9-10-30(26,27)13-16)19(25)12-28-20-17-11-18(15-7-5-4-6-8-15)29-21(17)23-14(2)22-20/h4-8,11,16H,3,9-10,12-13H2,1-2H3/t16-/m0/s1
InChIKeyQJSMBFCHVJXBOS-INIZCTEOSA-N
MW461.63 g/mol
LogP3.79
Rot. Bonds6

About N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-2-(2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide

N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-2-(2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide (PubChem CID 41166419) has the molecular formula C21H23N3O3S3 and a molecular weight of 461.63 g/mol. Its IUPAC name is N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-2-(2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-2-(2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
PubChem CID41166419
Molecular FormulaC21H23N3O3S3
Molecular Weight461.63 g/mol
Exact Mass461.09
IUPAC NameN-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-2-(2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
SMILESCCN(C(=O)CSc1nc(C)nc2sc(-c3ccccc3)cc12)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C21H23N3O3S3/c1-3-24(16-9-10-30(26,27)13-16)19(25)12-28-20-17-11-18(15-7-5-4-6-8-15)29-21(17)23-14(2)22-20/h4-8,11,16H,3,9-10,12-13H2,1-2H3/t16-/m0/s1
InChIKeyQJSMBFCHVJXBOS-INIZCTEOSA-N
XLogP3.79
TPSA80.23 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.63
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-benzyl-N-[(3R)-1,1-dioxothiolan-3-yl]-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
CID 40858550
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[[5-(3-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3896424
N-(1,1-dioxothiolan-3-yl)-2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]-N-ethylacetamide
CID 3647045
2-(4,8-dimethylquinolin-2-yl)sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylacetamide
CID 2500155
N-[(3R)-1,1-dioxothiolan-3-yl]-N-phenyl-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
CID 41208774
N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41184228
2-[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carboxamide
CID 8834834
N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-2-(1-methylindol-3-yl)sulfanylacetamide
CID 97133847
2-(3,4-dimethylphenyl)sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
CID 78765552
2-(2-chlorophenyl)sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
CID 78760290
N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylacetamide
CID 9329765
N-(methylcarbamoyl)-2-(2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
CID 7888342

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-2-(2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide?
The IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-2-(2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide (CID 41166419) is N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-2-(2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide.
What is the SMILES notation for N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-2-(2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide?
The canonical SMILES for N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-2-(2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide is CCN(C(=O)CSc1nc(C)nc2sc(-c3ccccc3)cc12)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-2-(2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide?
The InChIKey is QJSMBFCHVJXBOS-INIZCTEOSA-N. The full InChI is InChI=1S/C21H23N3O3S3/c1-3-24(16-9-10-30(26,27)13-16)19(25)12-28-20-17-11-18(15-7-5-4-6-8-15)29-21(17)23-14(2)22-20/h4-8,11,16H,3,9-10,12-13H2,1-2H3/t16-/m0/s1.
What are the key properties of N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-2-(2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide?
N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-2-(2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide has a molecular weight of 461.63 g/mol, XLogP of 3.79, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-2-(2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide is sourced from PubChem (CID 41166419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).