2-[3-(furan-2-ylmethyl)-4-oxopteridin-2-yl]sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide

C20H14F3N5O3S — CID 22518409

IUPAC2-[3-(furan-2-ylmethyl)-4-oxopteridin-2-yl]sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide
SMILESO=C(CSc1nc2nccnc2c(=O)n1Cc1ccco1)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C20H14F3N5O3S/c21-20(22,23)13-5-1-2-6-14(13)26-15(29)11-32-19-27-17-16(24-7-8-25-17)18(30)28(19)10-12-4-3-9-31-12/h1-9H,10-11H2,(H,26,29)
InChIKeyDBNOPYNIGWIEMR-UHFFFAOYSA-N
MW461.43 g/mol
LogP3.58
Rot. Bonds6

About 2-[3-(furan-2-ylmethyl)-4-oxopteridin-2-yl]sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide

2-[3-(furan-2-ylmethyl)-4-oxopteridin-2-yl]sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide (PubChem CID 22518409) has the molecular formula C20H14F3N5O3S and a molecular weight of 461.43 g/mol. Its IUPAC name is 2-[3-(furan-2-ylmethyl)-4-oxopteridin-2-yl]sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[3-(furan-2-ylmethyl)-4-oxopteridin-2-yl]sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide
PubChem CID22518409
Molecular FormulaC20H14F3N5O3S
Molecular Weight461.43 g/mol
Exact Mass461.08
IUPAC Name2-[3-(furan-2-ylmethyl)-4-oxopteridin-2-yl]sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide
SMILESO=C(CSc1nc2nccnc2c(=O)n1Cc1ccco1)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C20H14F3N5O3S/c21-20(22,23)13-5-1-2-6-14(13)26-15(29)11-32-19-27-17-16(24-7-8-25-17)18(30)28(19)10-12-4-3-9-31-12/h1-9H,10-11H2,(H,26,29)
InChIKeyDBNOPYNIGWIEMR-UHFFFAOYSA-N
XLogP3.58
TPSA102.91 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.43
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(2-fluorophenyl)-2-[3-(furan-2-ylmethyl)-4-oxopteridin-2-yl]sulfanylacetamide
CID 22518420
2-(3-benzyl-4-oxopyrido[2,3-d]pyrimidin-2-yl)sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide
CID 20879157
2-[3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-naphthalen-1-ylacetamide
CID 1162834
2-[(4-chlorophenyl)methylsulfanyl]-3-(furan-2-ylmethyl)pteridin-4-one
CID 22518403
2-[3-[(4-chlorophenyl)methyl]-4-oxopteridin-2-yl]sulfanyl-N-(2-methoxyphenyl)acetamide
CID 22518520
2-[3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxyphenyl)acetamide
CID 1071959
N-(2-chloro-4-fluorophenyl)-2-[3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2490304
N-(2-fluorophenyl)-2-[3-(furan-2-ylmethyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide
CID 6488765
2-[3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[[2-(trifluoromethoxy)phenyl]methyl]acetamide
CID 46667499
2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide
CID 3150750
N-(3,4-difluorophenyl)-2-[3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2490289
2-[3-[(2-chlorophenyl)methyl]-4-oxopteridin-2-yl]sulfanyl-N-(2,4-dimethoxyphenyl)acetamide
CID 22518394

Frequently Asked Questions

What is the IUPAC name of 2-[3-(furan-2-ylmethyl)-4-oxopteridin-2-yl]sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[3-(furan-2-ylmethyl)-4-oxopteridin-2-yl]sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide (CID 22518409) is 2-[3-(furan-2-ylmethyl)-4-oxopteridin-2-yl]sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[3-(furan-2-ylmethyl)-4-oxopteridin-2-yl]sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[3-(furan-2-ylmethyl)-4-oxopteridin-2-yl]sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide is O=C(CSc1nc2nccnc2c(=O)n1Cc1ccco1)Nc1ccccc1C(F)(F)F.
What is the InChIKey of 2-[3-(furan-2-ylmethyl)-4-oxopteridin-2-yl]sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide?
The InChIKey is DBNOPYNIGWIEMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F3N5O3S/c21-20(22,23)13-5-1-2-6-14(13)26-15(29)11-32-19-27-17-16(24-7-8-25-17)18(30)28(19)10-12-4-3-9-31-12/h1-9H,10-11H2,(H,26,29).
What are the key properties of 2-[3-(furan-2-ylmethyl)-4-oxopteridin-2-yl]sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide?
2-[3-(furan-2-ylmethyl)-4-oxopteridin-2-yl]sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide has a molecular weight of 461.43 g/mol, XLogP of 3.58, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(furan-2-ylmethyl)-4-oxopteridin-2-yl]sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 22518409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).