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

C18H17N3O3S3 — CID 4876398

IUPACN-(1,1-dioxothiolan-3-yl)-2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
SMILESO=C(CSc1ncnc2sc(-c3ccccc3)cc12)NC1CCS(=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)
InChIKeyMHGBQHVOWZEXKW-UHFFFAOYSA-N
MW419.55 g/mol
LogP2.75
Rot. Bonds5

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

N-(1,1-dioxothiolan-3-yl)-2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide (PubChem CID 4876398) has the molecular formula C18H17N3O3S3 and a molecular weight of 419.55 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
PubChem CID4876398
Molecular FormulaC18H17N3O3S3
Molecular Weight419.55 g/mol
Exact Mass419.04
IUPAC NameN-(1,1-dioxothiolan-3-yl)-2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
SMILESO=C(CSc1ncnc2sc(-c3ccccc3)cc12)NC1CCS(=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)
InChIKeyMHGBQHVOWZEXKW-UHFFFAOYSA-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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Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide (CID 4876398) is N-(1,1-dioxothiolan-3-yl)-2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide is O=C(CSc1ncnc2sc(-c3ccccc3)cc12)NC1CCS(=O)(=O)C1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide?
The InChIKey is MHGBQHVOWZEXKW-UHFFFAOYSA-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).
What are the key properties of N-(1,1-dioxothiolan-3-yl)-2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide?
N-(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-(1,1-dioxothiolan-3-yl)-2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide is sourced from PubChem (CID 4876398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).