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

C21H18FN3O3S2 — CID 2155253

IUPACN-(4-fluorophenyl)-2-[[3-(2-methoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
SMILESCOc1ccccc1-n1c(SCC(=O)Nc2ccc(F)cc2)nc2c(c1=O)SCC2
InChIInChI=1S/C21H18FN3O3S2/c1-28-17-5-3-2-4-16(17)25-20(27)19-15(10-11-29-19)24-21(25)30-12-18(26)23-14-8-6-13(22)7-9-14/h2-9H,10-12H2,1H3,(H,23,26)
InChIKeyIIINLHMPSKJVHW-UHFFFAOYSA-N
MW443.53 g/mol
LogP3.76
Rot. Bonds6

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

N-(4-fluorophenyl)-2-[[3-(2-methoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide (PubChem CID 2155253) has the molecular formula C21H18FN3O3S2 and a molecular weight of 443.53 g/mol. Its IUPAC name is N-(4-fluorophenyl)-2-[[3-(2-methoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-2-[[3-(2-methoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
PubChem CID2155253
Molecular FormulaC21H18FN3O3S2
Molecular Weight443.53 g/mol
Exact Mass443.08
IUPAC NameN-(4-fluorophenyl)-2-[[3-(2-methoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
SMILESCOc1ccccc1-n1c(SCC(=O)Nc2ccc(F)cc2)nc2c(c1=O)SCC2
InChIInChI=1S/C21H18FN3O3S2/c1-28-17-5-3-2-4-16(17)25-20(27)19-15(10-11-29-19)24-21(25)30-12-18(26)23-14-8-6-13(22)7-9-14/h2-9H,10-12H2,1H3,(H,23,26)
InChIKeyIIINLHMPSKJVHW-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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Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-2-[[3-(2-methoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?
The IUPAC name of N-(4-fluorophenyl)-2-[[3-(2-methoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide (CID 2155253) is N-(4-fluorophenyl)-2-[[3-(2-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-(2-methoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-(4-fluorophenyl)-2-[[3-(2-methoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide is COc1ccccc1-n1c(SCC(=O)Nc2ccc(F)cc2)nc2c(c1=O)SCC2.
What is the InChIKey of N-(4-fluorophenyl)-2-[[3-(2-methoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?
The InChIKey is IIINLHMPSKJVHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN3O3S2/c1-28-17-5-3-2-4-16(17)25-20(27)19-15(10-11-29-19)24-21(25)30-12-18(26)23-14-8-6-13(22)7-9-14/h2-9H,10-12H2,1H3,(H,23,26).
What are the key properties of N-(4-fluorophenyl)-2-[[3-(2-methoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?
N-(4-fluorophenyl)-2-[[3-(2-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-(2-methoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 2155253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).