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

C18H17N3O3S3 — CID 6600310

IUPACN-[(3S)-1,1-dioxothiolan-3-yl]-2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
SMILESO=C(CSc1ncnc2sc(-c3ccccc3)cc12)N[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C18H17N3O3S3/c22-16(21-13-6-7-27(23,24)10-13)9-25-17-14-8-15(12-4-2-1-3-5-12)26-18(14)20-11-19-17/h1-5,8,11,13H,6-7,9-10H2,(H,21,22)/t13-/m0/s1
InChIKeyMHGBQHVOWZEXKW-ZDUSSCGKSA-N
MW419.55 g/mol
LogP2.75
Rot. Bonds5

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

N-[(3S)-1,1-dioxothiolan-3-yl]-2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide (PubChem CID 6600310) has the molecular formula C18H17N3O3S3 and a molecular weight of 419.55 g/mol. Its IUPAC name is N-[(3S)-1,1-dioxothiolan-3-yl]-2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-[(3S)-1,1-dioxothiolan-3-yl]-2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
PubChem CID6600310
Molecular FormulaC18H17N3O3S3
Molecular Weight419.55 g/mol
Exact Mass419.04
IUPAC NameN-[(3S)-1,1-dioxothiolan-3-yl]-2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
SMILESO=C(CSc1ncnc2sc(-c3ccccc3)cc12)N[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C18H17N3O3S3/c22-16(21-13-6-7-27(23,24)10-13)9-25-17-14-8-15(12-4-2-1-3-5-12)26-18(14)20-11-19-17/h1-5,8,11,13H,6-7,9-10H2,(H,21,22)/t13-/m0/s1
InChIKeyMHGBQHVOWZEXKW-ZDUSSCGKSA-N
XLogP2.75
TPSA89.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.55
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(3R)-1,1-dioxothiolan-3-yl]-2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide
CID 7630234
2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-propylacetamide
CID 4809970
N-(tert-butylcarbamoyl)-2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
CID 4811737
(2R)-N-cyclopentyl-2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanamide
CID 7558284
N-(3-cyanophenyl)-2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
CID 2488093
N-(1,1-dioxothiolan-3-yl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 4572602
N-cyclopentyl-2-(6-methylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
CID 6457426
N-[(3R)-1,1-dioxothiolan-3-yl]-2-[1-ethyl-5-(4-phenylphenyl)imidazol-2-yl]sulfanylacetamide
CID 25442353
N-(3-fluoro-4-methylphenyl)-2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
CID 7906126
N-cyclopropyl-2-[methyl-(6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]acetamide
CID 51110152
2-[[5-(benzenesulfonyl)-2-phenyl-1H-imidazol-4-yl]sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 42111201
2-[6-(3-methylsulfanylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetic acid
CID 162676425

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]-2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide?
The IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]-2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide (CID 6600310) is N-[(3S)-1,1-dioxothiolan-3-yl]-2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide.
What is the SMILES notation for N-[(3S)-1,1-dioxothiolan-3-yl]-2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide?
The canonical SMILES for N-[(3S)-1,1-dioxothiolan-3-yl]-2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide is O=C(CSc1ncnc2sc(-c3ccccc3)cc12)N[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of N-[(3S)-1,1-dioxothiolan-3-yl]-2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide?
The InChIKey is MHGBQHVOWZEXKW-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H17N3O3S3/c22-16(21-13-6-7-27(23,24)10-13)9-25-17-14-8-15(12-4-2-1-3-5-12)26-18(14)20-11-19-17/h1-5,8,11,13H,6-7,9-10H2,(H,21,22)/t13-/m0/s1.
What are the key properties of N-[(3S)-1,1-dioxothiolan-3-yl]-2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide?
N-[(3S)-1,1-dioxothiolan-3-yl]-2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide has a molecular weight of 419.55 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1,1-dioxothiolan-3-yl]-2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide is sourced from PubChem (CID 6600310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).