N-(4-chlorophenyl)-2-[[3-(4-ethoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide

C22H20ClN3O3S2 — CID 2155370

IUPACN-(4-chlorophenyl)-2-[[3-(4-ethoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
SMILESCCOc1ccc(-n2c(SCC(=O)Nc3ccc(Cl)cc3)nc3c(c2=O)SCC3)cc1
InChIInChI=1S/C22H20ClN3O3S2/c1-2-29-17-9-7-16(8-10-17)26-21(28)20-18(11-12-30-20)25-22(26)31-13-19(27)24-15-5-3-14(23)4-6-15/h3-10H,2,11-13H2,1H3,(H,24,27)
InChIKeyQARGTSSUMFBFNX-UHFFFAOYSA-N
MW474.01 g/mol
LogP4.66
Rot. Bonds7

About N-(4-chlorophenyl)-2-[[3-(4-ethoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide

N-(4-chlorophenyl)-2-[[3-(4-ethoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide (PubChem CID 2155370) has the molecular formula C22H20ClN3O3S2 and a molecular weight of 474.01 g/mol. Its IUPAC name is N-(4-chlorophenyl)-2-[[3-(4-ethoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-2-[[3-(4-ethoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
PubChem CID2155370
Molecular FormulaC22H20ClN3O3S2
Molecular Weight474.01 g/mol
Exact Mass473.06
IUPAC NameN-(4-chlorophenyl)-2-[[3-(4-ethoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
SMILESCCOc1ccc(-n2c(SCC(=O)Nc3ccc(Cl)cc3)nc3c(c2=O)SCC3)cc1
InChIInChI=1S/C22H20ClN3O3S2/c1-2-29-17-9-7-16(8-10-17)26-21(28)20-18(11-12-30-20)25-22(26)31-13-19(27)24-15-5-3-14(23)4-6-15/h3-10H,2,11-13H2,1H3,(H,24,27)
InChIKeyQARGTSSUMFBFNX-UHFFFAOYSA-N
XLogP4.66
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.01
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-2-[[3-(4-ethoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?
The IUPAC name of N-(4-chlorophenyl)-2-[[3-(4-ethoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide (CID 2155370) is N-(4-chlorophenyl)-2-[[3-(4-ethoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(4-chlorophenyl)-2-[[3-(4-ethoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-(4-chlorophenyl)-2-[[3-(4-ethoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide is CCOc1ccc(-n2c(SCC(=O)Nc3ccc(Cl)cc3)nc3c(c2=O)SCC3)cc1.
What is the InChIKey of N-(4-chlorophenyl)-2-[[3-(4-ethoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?
The InChIKey is QARGTSSUMFBFNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN3O3S2/c1-2-29-17-9-7-16(8-10-17)26-21(28)20-18(11-12-30-20)25-22(26)31-13-19(27)24-15-5-3-14(23)4-6-15/h3-10H,2,11-13H2,1H3,(H,24,27).
What are the key properties of N-(4-chlorophenyl)-2-[[3-(4-ethoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?
N-(4-chlorophenyl)-2-[[3-(4-ethoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide has a molecular weight of 474.01 g/mol, XLogP of 4.66, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-2-[[3-(4-ethoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 2155370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).