2-[4-oxo-3-(oxolan-2-ylmethyl)pteridin-2-yl]sulfanyl-N-phenylacetamide

C19H19N5O3S — CID 22518441

IUPAC2-[4-oxo-3-(oxolan-2-ylmethyl)pteridin-2-yl]sulfanyl-N-phenylacetamide
SMILESO=C(CSc1nc2nccnc2c(=O)n1CC1CCCO1)Nc1ccccc1
InChIInChI=1S/C19H19N5O3S/c25-15(22-13-5-2-1-3-6-13)12-28-19-23-17-16(20-8-9-21-17)18(26)24(19)11-14-7-4-10-27-14/h1-3,5-6,8-9,14H,4,7,10-12H2,(H,22,25)
InChIKeyMDGRPRJBCAGYKP-UHFFFAOYSA-N
MW397.46 g/mol
LogP2.10
Rot. Bonds6

About 2-[4-oxo-3-(oxolan-2-ylmethyl)pteridin-2-yl]sulfanyl-N-phenylacetamide

2-[4-oxo-3-(oxolan-2-ylmethyl)pteridin-2-yl]sulfanyl-N-phenylacetamide (PubChem CID 22518441) has the molecular formula C19H19N5O3S and a molecular weight of 397.46 g/mol. Its IUPAC name is 2-[4-oxo-3-(oxolan-2-ylmethyl)pteridin-2-yl]sulfanyl-N-phenylacetamide.

Molecular Properties

Compound Name2-[4-oxo-3-(oxolan-2-ylmethyl)pteridin-2-yl]sulfanyl-N-phenylacetamide
PubChem CID22518441
Molecular FormulaC19H19N5O3S
Molecular Weight397.46 g/mol
Exact Mass397.12
IUPAC Name2-[4-oxo-3-(oxolan-2-ylmethyl)pteridin-2-yl]sulfanyl-N-phenylacetamide
SMILESO=C(CSc1nc2nccnc2c(=O)n1CC1CCCO1)Nc1ccccc1
InChIInChI=1S/C19H19N5O3S/c25-15(22-13-5-2-1-3-6-13)12-28-19-23-17-16(20-8-9-21-17)18(26)24(19)11-14-7-4-10-27-14/h1-3,5-6,8-9,14H,4,7,10-12H2,(H,22,25)
InChIKeyMDGRPRJBCAGYKP-UHFFFAOYSA-N
XLogP2.10
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.46
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N,N-dimethyl-4-[[2-[4-oxo-3-(oxolan-2-ylmethyl)pyrido[2,3-d]pyrimidin-2-yl]sulfanylacetyl]amino]benzamide
CID 55856605
N-(2-methylphenyl)-2-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]pyrido[2,3-d]pyrimidin-2-yl]sulfanylacetamide
CID 51427048
2-[7-chloro-4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanyl-N-phenylacetamide
CID 4828647
N-(4-chlorophenyl)-2-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylacetamide
CID 1155469
2-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 51141494
2-[[5-methyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 3504498
N-(3,5-dimethylphenyl)-2-[4-oxo-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylacetamide
CID 7515487
N-(3,5-dimethylphenyl)-2-[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanylacetamide
CID 4020756
2-[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanyl-N-(4-piperidin-1-ylphenyl)acetamide
CID 4818132
N-(3,4-dimethylphenyl)-2-[4-oxo-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylacetamide
CID 7031260
N-(4-chlorophenyl)-2-[[6-oxo-5-(oxolan-2-ylmethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-4-yl]sulfanyl]acetamide
CID 50770971
N-(3-methoxyphenyl)-2-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylacetamide
CID 2275328

Frequently Asked Questions

What is the IUPAC name of 2-[4-oxo-3-(oxolan-2-ylmethyl)pteridin-2-yl]sulfanyl-N-phenylacetamide?
The IUPAC name of 2-[4-oxo-3-(oxolan-2-ylmethyl)pteridin-2-yl]sulfanyl-N-phenylacetamide (CID 22518441) is 2-[4-oxo-3-(oxolan-2-ylmethyl)pteridin-2-yl]sulfanyl-N-phenylacetamide.
What is the SMILES notation for 2-[4-oxo-3-(oxolan-2-ylmethyl)pteridin-2-yl]sulfanyl-N-phenylacetamide?
The canonical SMILES for 2-[4-oxo-3-(oxolan-2-ylmethyl)pteridin-2-yl]sulfanyl-N-phenylacetamide is O=C(CSc1nc2nccnc2c(=O)n1CC1CCCO1)Nc1ccccc1.
What is the InChIKey of 2-[4-oxo-3-(oxolan-2-ylmethyl)pteridin-2-yl]sulfanyl-N-phenylacetamide?
The InChIKey is MDGRPRJBCAGYKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O3S/c25-15(22-13-5-2-1-3-6-13)12-28-19-23-17-16(20-8-9-21-17)18(26)24(19)11-14-7-4-10-27-14/h1-3,5-6,8-9,14H,4,7,10-12H2,(H,22,25).
What are the key properties of 2-[4-oxo-3-(oxolan-2-ylmethyl)pteridin-2-yl]sulfanyl-N-phenylacetamide?
2-[4-oxo-3-(oxolan-2-ylmethyl)pteridin-2-yl]sulfanyl-N-phenylacetamide has a molecular weight of 397.46 g/mol, XLogP of 2.10, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-oxo-3-(oxolan-2-ylmethyl)pteridin-2-yl]sulfanyl-N-phenylacetamide is sourced from PubChem (CID 22518441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).