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

C21H18FN3O3S2 — CID 18563209

IUPACN-(4-fluorophenyl)-2-[[3-(3-methoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
SMILESCOc1cccc(-n2c(SCC(=O)Nc3ccc(F)cc3)nc3c(c2=O)SCC3)c1
InChIInChI=1S/C21H18FN3O3S2/c1-28-16-4-2-3-15(11-16)25-20(27)19-17(9-10-29-19)24-21(25)30-12-18(26)23-14-7-5-13(22)6-8-14/h2-8,11H,9-10,12H2,1H3,(H,23,26)
InChIKeyQJFDDEKMRJJSKG-UHFFFAOYSA-N
MW443.53 g/mol
LogP3.76
Rot. Bonds6

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

N-(4-fluorophenyl)-2-[[3-(3-methoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide (PubChem CID 18563209) has the molecular formula C21H18FN3O3S2 and a molecular weight of 443.53 g/mol. Its IUPAC name is N-(4-fluorophenyl)-2-[[3-(3-methoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-2-[[3-(3-methoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
PubChem CID18563209
Molecular FormulaC21H18FN3O3S2
Molecular Weight443.53 g/mol
Exact Mass443.08
IUPAC NameN-(4-fluorophenyl)-2-[[3-(3-methoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
SMILESCOc1cccc(-n2c(SCC(=O)Nc3ccc(F)cc3)nc3c(c2=O)SCC3)c1
InChIInChI=1S/C21H18FN3O3S2/c1-28-16-4-2-3-15(11-16)25-20(27)19-17(9-10-29-19)24-21(25)30-12-18(26)23-14-7-5-13(22)6-8-14/h2-8,11H,9-10,12H2,1H3,(H,23,26)
InChIKeyQJFDDEKMRJJSKG-UHFFFAOYSA-N
XLogP3.76
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.53
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(3-chlorophenyl)-2-[[3-(3-methoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 18563210
N-(3-chloro-4-methylphenyl)-2-[[3-(3-methoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 18563214
2-[[3-(3-methoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 18563224
N-(4-fluorophenyl)-2-[[3-(4-methylphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 2155183
N-(2,4-dimethoxyphenyl)-2-[[3-(4-fluorophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 3239306
2-[[3-(4-fluorophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-phenylacetamide
CID 2052849
2-ethylsulfanyl-3-(3-methoxyphenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
CID 7507146
N-(4-bromophenyl)-2-[[3-(4-fluorophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 2058808
N-cyclopentyl-2-[[3-(3-methoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 6624261
N-(4-ethoxyphenyl)-2-[[3-(4-methoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 3442212
N-(3,5-dimethylphenyl)-2-[[3-(4-fluorophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 2155384
2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-3-(3-methoxyphenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
CID 18563191

Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-2-[[3-(3-methoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?
The IUPAC name of N-(4-fluorophenyl)-2-[[3-(3-methoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide (CID 18563209) is N-(4-fluorophenyl)-2-[[3-(3-methoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(4-fluorophenyl)-2-[[3-(3-methoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-(4-fluorophenyl)-2-[[3-(3-methoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide is COc1cccc(-n2c(SCC(=O)Nc3ccc(F)cc3)nc3c(c2=O)SCC3)c1.
What is the InChIKey of N-(4-fluorophenyl)-2-[[3-(3-methoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?
The InChIKey is QJFDDEKMRJJSKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN3O3S2/c1-28-16-4-2-3-15(11-16)25-20(27)19-17(9-10-29-19)24-21(25)30-12-18(26)23-14-7-5-13(22)6-8-14/h2-8,11H,9-10,12H2,1H3,(H,23,26).
What are the key properties of N-(4-fluorophenyl)-2-[[3-(3-methoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?
N-(4-fluorophenyl)-2-[[3-(3-methoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide has a molecular weight of 443.53 g/mol, XLogP of 3.76, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-2-[[3-(3-methoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 18563209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).