N-(1,3-benzodioxol-5-ylmethyl)-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide

C22H17N3O3S2 — CID 2393169

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
SMILESO=C(CSc1ncnc2scc(-c3ccccc3)c12)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C22H17N3O3S2/c26-19(23-9-14-6-7-17-18(8-14)28-13-27-17)11-30-22-20-16(15-4-2-1-3-5-15)10-29-21(20)24-12-25-22/h1-8,10,12H,9,11,13H2,(H,23,26)
InChIKeyKSDNIBSHZFGIDO-UHFFFAOYSA-N
MW435.53 g/mol
LogP4.50
Rot. Bonds6

About N-(1,3-benzodioxol-5-ylmethyl)-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide

N-(1,3-benzodioxol-5-ylmethyl)-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide (PubChem CID 2393169) has the molecular formula C22H17N3O3S2 and a molecular weight of 435.53 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
PubChem CID2393169
Molecular FormulaC22H17N3O3S2
Molecular Weight435.53 g/mol
Exact Mass435.07
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
SMILESO=C(CSc1ncnc2scc(-c3ccccc3)c12)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C22H17N3O3S2/c26-19(23-9-14-6-7-17-18(8-14)28-13-27-17)11-30-22-20-16(15-4-2-1-3-5-15)10-29-21(20)24-12-25-22/h1-8,10,12H,9,11,13H2,(H,23,26)
InChIKeyKSDNIBSHZFGIDO-UHFFFAOYSA-N
XLogP4.50
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.53
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(benzo[d][1,3]dioxol-5-ylmethyl)-5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-amine
CID 9196193
N-[(3,4-dimethoxyphenyl)methyl]thieno[2,3-d]pyrimidin-4-amine
CID 2457290
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylthieno[2,3-d]pyrimidin-4-amine
CID 2401215
1-(3,4-dimethoxyphenyl)-N,N-dimethyl-N'-thieno[2,3-d]pyrimidin-4-ylethane-1,2-diamine
CID 4797534
4-[4-(1,3-Benzodioxol-5-ylmethyl)piperazin-1-yl]-2-methyl-6-phenylthieno[2,3-d]pyrimidine
CID 982736
N-[2-(3,4-dimethoxyphenyl)ethyl]thieno[2,3-d]pyrimidin-4-amine
CID 2100093
N-[2-(3,4-dimethoxyphenyl)ethyl]-6-methylthieno[2,3-d]pyrimidin-4-amine
CID 2229408
N-(1,3-benzodioxol-5-ylmethyl)-6-phenylthieno[3,2-d]pyrimidin-4-amine
CID 2809722
N-[2-(3,4-dimethoxyphenyl)ethyl]-6-methylthieno[2,3-d]pyrimidin-4-amine hydrochloride
CID 2974648
N-[2-(4-methoxyphenyl)ethyl]-5-methylthieno[2,3-d]pyrimidin-4-amine
CID 23631944
N-(1,3-benzodioxol-5-ylmethyl)-2-{[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]thio}acetamide
CID 1287825
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetamide
CID 2454565

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide (CID 2393169) is N-(1,3-benzodioxol-5-ylmethyl)-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide is O=C(CSc1ncnc2scc(-c3ccccc3)c12)NCc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide?
The InChIKey is KSDNIBSHZFGIDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O3S2/c26-19(23-9-14-6-7-17-18(8-14)28-13-27-17)11-30-22-20-16(15-4-2-1-3-5-15)10-29-21(20)24-12-25-22/h1-8,10,12H,9,11,13H2,(H,23,26).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide has a molecular weight of 435.53 g/mol, XLogP of 4.50, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide is sourced from PubChem (CID 2393169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).