N-(5-chloro-2-methoxyphenyl)-2-[[3-(4-fluorophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide

C21H17ClFN3O3S2 — CID 2052867

IUPACN-(5-chloro-2-methoxyphenyl)-2-[[3-(4-fluorophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
SMILESCOc1ccc(Cl)cc1NC(=O)CSc1nc2c(c(=O)n1-c1ccc(F)cc1)SCC2
InChIInChI=1S/C21H17ClFN3O3S2/c1-29-17-7-2-12(22)10-16(17)24-18(27)11-31-21-25-15-8-9-30-19(15)20(28)26(21)14-5-3-13(23)4-6-14/h2-7,10H,8-9,11H2,1H3,(H,24,27)
InChIKeyZVRAPYPBOQXFOO-UHFFFAOYSA-N
MW477.97 g/mol
LogP4.41
Rot. Bonds6

About N-(5-chloro-2-methoxyphenyl)-2-[[3-(4-fluorophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide

N-(5-chloro-2-methoxyphenyl)-2-[[3-(4-fluorophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide (PubChem CID 2052867) has the molecular formula C21H17ClFN3O3S2 and a molecular weight of 477.97 g/mol. Its IUPAC name is N-(5-chloro-2-methoxyphenyl)-2-[[3-(4-fluorophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(5-chloro-2-methoxyphenyl)-2-[[3-(4-fluorophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
PubChem CID2052867
Molecular FormulaC21H17ClFN3O3S2
Molecular Weight477.97 g/mol
Exact Mass477.04
IUPAC NameN-(5-chloro-2-methoxyphenyl)-2-[[3-(4-fluorophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
SMILESCOc1ccc(Cl)cc1NC(=O)CSc1nc2c(c(=O)n1-c1ccc(F)cc1)SCC2
InChIInChI=1S/C21H17ClFN3O3S2/c1-29-17-7-2-12(22)10-16(17)24-18(27)11-31-21-25-15-8-9-30-19(15)20(28)26(21)14-5-3-13(23)4-6-14/h2-7,10H,8-9,11H2,1H3,(H,24,27)
InChIKeyZVRAPYPBOQXFOO-UHFFFAOYSA-N
XLogP4.41
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.97
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-methoxyphenyl)-2-[[3-(4-fluorophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?
The IUPAC name of N-(5-chloro-2-methoxyphenyl)-2-[[3-(4-fluorophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide (CID 2052867) is N-(5-chloro-2-methoxyphenyl)-2-[[3-(4-fluorophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(5-chloro-2-methoxyphenyl)-2-[[3-(4-fluorophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-(5-chloro-2-methoxyphenyl)-2-[[3-(4-fluorophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide is COc1ccc(Cl)cc1NC(=O)CSc1nc2c(c(=O)n1-c1ccc(F)cc1)SCC2.
What is the InChIKey of N-(5-chloro-2-methoxyphenyl)-2-[[3-(4-fluorophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?
The InChIKey is ZVRAPYPBOQXFOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClFN3O3S2/c1-29-17-7-2-12(22)10-16(17)24-18(27)11-31-21-25-15-8-9-30-19(15)20(28)26(21)14-5-3-13(23)4-6-14/h2-7,10H,8-9,11H2,1H3,(H,24,27).
What are the key properties of N-(5-chloro-2-methoxyphenyl)-2-[[3-(4-fluorophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?
N-(5-chloro-2-methoxyphenyl)-2-[[3-(4-fluorophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide has a molecular weight of 477.97 g/mol, XLogP of 4.41, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-methoxyphenyl)-2-[[3-(4-fluorophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 2052867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).