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

C22H16ClN3O3S2 — CID 1287825

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetamide
SMILESO=C(CSc1ncnc2scc(-c3ccc(Cl)cc3)c12)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C22H16ClN3O3S2/c23-15-4-2-14(3-5-15)16-9-30-21-20(16)22(26-11-25-21)31-10-19(27)24-8-13-1-6-17-18(7-13)29-12-28-17/h1-7,9,11H,8,10,12H2,(H,24,27)
InChIKeyIQJJOLTWRWAIIC-UHFFFAOYSA-N
MW469.98 g/mol
LogP5.15
Rot. Bonds6

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

N-(1,3-benzodioxol-5-ylmethyl)-2-[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetamide (PubChem CID 1287825) has the molecular formula C22H16ClN3O3S2 and a molecular weight of 469.98 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetamide
PubChem CID1287825
Molecular FormulaC22H16ClN3O3S2
Molecular Weight469.98 g/mol
Exact Mass469.03
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetamide
SMILESO=C(CSc1ncnc2scc(-c3ccc(Cl)cc3)c12)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C22H16ClN3O3S2/c23-15-4-2-14(3-5-15)16-9-30-21-20(16)22(26-11-25-21)31-10-19(27)24-8-13-1-6-17-18(7-13)29-12-28-17/h1-7,9,11H,8,10,12H2,(H,24,27)
InChIKeyIQJJOLTWRWAIIC-UHFFFAOYSA-N
XLogP5.15
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.98
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetamide (CID 1287825) is N-(1,3-benzodioxol-5-ylmethyl)-2-[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetamide is O=C(CSc1ncnc2scc(-c3ccc(Cl)cc3)c12)NCc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetamide?
The InChIKey is IQJJOLTWRWAIIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClN3O3S2/c23-15-4-2-14(3-5-15)16-9-30-21-20(16)22(26-11-25-21)31-10-19(27)24-8-13-1-6-17-18(7-13)29-12-28-17/h1-7,9,11H,8,10,12H2,(H,24,27).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetamide has a molecular weight of 469.98 g/mol, XLogP of 5.15, 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-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetamide is sourced from PubChem (CID 1287825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).