2-(5,6-dimethyl-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide

C21H23N3O4S3 — CID 40903383

IUPAC2-(5,6-dimethyl-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide
SMILESCc1sc2nc(SCC(=O)N(C)[C@H]3CCS(=O)(=O)C3)n(-c3ccccc3)c(=O)c2c1C
InChIInChI=1S/C21H23N3O4S3/c1-13-14(2)30-19-18(13)20(26)24(15-7-5-4-6-8-15)21(22-19)29-11-17(25)23(3)16-9-10-31(27,28)12-16/h4-8,16H,9-12H2,1-3H3/t16-/m0/s1
InChIKeyAXULSLBGMSWPTC-INIZCTEOSA-N
MW477.63 g/mol
LogP2.80
Rot. Bonds5

About 2-(5,6-dimethyl-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide

2-(5,6-dimethyl-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide (PubChem CID 40903383) has the molecular formula C21H23N3O4S3 and a molecular weight of 477.63 g/mol. Its IUPAC name is 2-(5,6-dimethyl-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide.

Molecular Properties

Compound Name2-(5,6-dimethyl-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide
PubChem CID40903383
Molecular FormulaC21H23N3O4S3
Molecular Weight477.63 g/mol
Exact Mass477.09
IUPAC Name2-(5,6-dimethyl-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide
SMILESCc1sc2nc(SCC(=O)N(C)[C@H]3CCS(=O)(=O)C3)n(-c3ccccc3)c(=O)c2c1C
InChIInChI=1S/C21H23N3O4S3/c1-13-14(2)30-19-18(13)20(26)24(15-7-5-4-6-8-15)21(22-19)29-11-17(25)23(3)16-9-10-31(27,28)12-16/h4-8,16H,9-12H2,1-3H3/t16-/m0/s1
InChIKeyAXULSLBGMSWPTC-INIZCTEOSA-N
XLogP2.80
TPSA89.34 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.63
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-N-methyl-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 4838569
2-(7-chloro-4-oxo-3-phenylquinazolin-2-yl)sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylacetamide
CID 2491196
2-[[(7S)-3-(4-chlorophenyl)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide
CID 6599719
2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide
CID 7629893
N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylacetamide
CID 9329760
N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylacetamide
CID 9329761
N-[(3R)-1,1-dioxothiolan-3-yl]-N-phenyl-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
CID 41208774
N-methyl-N-phenyl-2-(3,5,6-trimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 2642310
N-butyl-2-(3-butyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 42008953
N-[(2S)-butan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide
CID 41000766
N-benzyl-N-[(3R)-1,1-dioxothiolan-3-yl]-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
CID 40858550
N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 7923577

Frequently Asked Questions

What is the IUPAC name of 2-(5,6-dimethyl-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide?
The IUPAC name of 2-(5,6-dimethyl-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide (CID 40903383) is 2-(5,6-dimethyl-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide.
What is the SMILES notation for 2-(5,6-dimethyl-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide?
The canonical SMILES for 2-(5,6-dimethyl-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide is Cc1sc2nc(SCC(=O)N(C)[C@H]3CCS(=O)(=O)C3)n(-c3ccccc3)c(=O)c2c1C.
What is the InChIKey of 2-(5,6-dimethyl-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide?
The InChIKey is AXULSLBGMSWPTC-INIZCTEOSA-N. The full InChI is InChI=1S/C21H23N3O4S3/c1-13-14(2)30-19-18(13)20(26)24(15-7-5-4-6-8-15)21(22-19)29-11-17(25)23(3)16-9-10-31(27,28)12-16/h4-8,16H,9-12H2,1-3H3/t16-/m0/s1.
What are the key properties of 2-(5,6-dimethyl-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide?
2-(5,6-dimethyl-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide has a molecular weight of 477.63 g/mol, XLogP of 2.80, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,6-dimethyl-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide is sourced from PubChem (CID 40903383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).