N-(1,3-benzodioxol-5-yl)-2-[(3-benzyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide

C22H19N3O4S2 — CID 20902213

IUPACN-(1,3-benzodioxol-5-yl)-2-[(3-benzyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
SMILESO=C(CSc1nc2c(c(=O)n1Cc1ccccc1)SCC2)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C22H19N3O4S2/c26-19(23-15-6-7-17-18(10-15)29-13-28-17)12-31-22-24-16-8-9-30-20(16)21(27)25(22)11-14-4-2-1-3-5-14/h1-7,10H,8-9,11-13H2,(H,23,26)
InChIKeyLKTFCZBIMXPHPN-UHFFFAOYSA-N
MW453.55 g/mol
LogP3.40
Rot. Bonds6

About N-(1,3-benzodioxol-5-yl)-2-[(3-benzyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide

N-(1,3-benzodioxol-5-yl)-2-[(3-benzyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide (PubChem CID 20902213) has the molecular formula C22H19N3O4S2 and a molecular weight of 453.55 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-[(3-benzyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-[(3-benzyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
PubChem CID20902213
Molecular FormulaC22H19N3O4S2
Molecular Weight453.55 g/mol
Exact Mass453.08
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-[(3-benzyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
SMILESO=C(CSc1nc2c(c(=O)n1Cc1ccccc1)SCC2)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C22H19N3O4S2/c26-19(23-15-6-7-17-18(10-15)29-13-28-17)12-31-22-24-16-8-9-30-20(16)21(27)25(22)11-14-4-2-1-3-5-14/h1-7,10H,8-9,11-13H2,(H,23,26)
InChIKeyLKTFCZBIMXPHPN-UHFFFAOYSA-N
XLogP3.40
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.55
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[(3-benzyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[(3-benzyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide (CID 20902213) is N-(1,3-benzodioxol-5-yl)-2-[(3-benzyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-[(3-benzyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-[(3-benzyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide is O=C(CSc1nc2c(c(=O)n1Cc1ccccc1)SCC2)Nc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-[(3-benzyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide?
The InChIKey is LKTFCZBIMXPHPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O4S2/c26-19(23-15-6-7-17-18(10-15)29-13-28-17)12-31-22-24-16-8-9-30-20(16)21(27)25(22)11-14-4-2-1-3-5-14/h1-7,10H,8-9,11-13H2,(H,23,26).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-[(3-benzyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide?
N-(1,3-benzodioxol-5-yl)-2-[(3-benzyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide has a molecular weight of 453.55 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-[(3-benzyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 20902213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).