2-[3-[(2-chlorophenyl)methyl]-4-oxopteridin-2-yl]sulfanyl-N-(4-methoxyphenyl)acetamide

C22H18ClN5O3S — CID 22518397

IUPAC2-[3-[(2-chlorophenyl)methyl]-4-oxopteridin-2-yl]sulfanyl-N-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)CSc2nc3nccnc3c(=O)n2Cc2ccccc2Cl)cc1
InChIInChI=1S/C22H18ClN5O3S/c1-31-16-8-6-15(7-9-16)26-18(29)13-32-22-27-20-19(24-10-11-25-20)21(30)28(22)12-14-4-2-3-5-17(14)23/h2-11H,12-13H2,1H3,(H,26,29)
InChIKeyKHIIACZRMHVKIH-UHFFFAOYSA-N
MW467.94 g/mol
LogP3.63
Rot. Bonds7

About 2-[3-[(2-chlorophenyl)methyl]-4-oxopteridin-2-yl]sulfanyl-N-(4-methoxyphenyl)acetamide

2-[3-[(2-chlorophenyl)methyl]-4-oxopteridin-2-yl]sulfanyl-N-(4-methoxyphenyl)acetamide (PubChem CID 22518397) has the molecular formula C22H18ClN5O3S and a molecular weight of 467.94 g/mol. Its IUPAC name is 2-[3-[(2-chlorophenyl)methyl]-4-oxopteridin-2-yl]sulfanyl-N-(4-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[3-[(2-chlorophenyl)methyl]-4-oxopteridin-2-yl]sulfanyl-N-(4-methoxyphenyl)acetamide
PubChem CID22518397
Molecular FormulaC22H18ClN5O3S
Molecular Weight467.94 g/mol
Exact Mass467.08
IUPAC Name2-[3-[(2-chlorophenyl)methyl]-4-oxopteridin-2-yl]sulfanyl-N-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)CSc2nc3nccnc3c(=O)n2Cc2ccccc2Cl)cc1
InChIInChI=1S/C22H18ClN5O3S/c1-31-16-8-6-15(7-9-16)26-18(29)13-32-22-27-20-19(24-10-11-25-20)21(30)28(22)12-14-4-2-3-5-17(14)23/h2-11H,12-13H2,1H3,(H,26,29)
InChIKeyKHIIACZRMHVKIH-UHFFFAOYSA-N
XLogP3.63
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.94
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[3-[(2-chlorophenyl)methyl]-4-oxopteridin-2-yl]sulfanyl-N-(3-methoxyphenyl)acetamide
CID 22518318
2-[3-[(2-chlorophenyl)methyl]-4-oxopteridin-2-yl]sulfanyl-N-(2,4-dimethoxyphenyl)acetamide
CID 22518394
2-[3-[(4-chlorophenyl)methyl]-4-oxopteridin-2-yl]sulfanyl-N-(2-methoxyphenyl)acetamide
CID 22518520
2-[(2-fluorophenyl)methylsulfanyl]-3-[(4-methoxyphenyl)methyl]pteridin-4-one
CID 22518341
N-(3,4-dimethylphenyl)-2-[3-[(4-methylphenyl)methyl]-4-oxopteridin-2-yl]sulfanylacetamide
CID 22518643
N-(4-ethylphenyl)-2-[3-[(4-methoxyphenyl)methyl]-4-oxopteridin-2-yl]sulfanylbutanamide
CID 22518349
2-[3-(3-methylbutyl)-4-oxopteridin-2-yl]sulfanyl-N-(4-methylphenyl)acetamide
CID 22518469
N-(4-fluorophenyl)-2-[3-(3-methylbutyl)-4-oxopteridin-2-yl]sulfanylacetamide
CID 22518474
N-(5-chloro-2-methoxyphenyl)-2-[4-oxo-3-(thiophen-2-ylmethyl)pteridin-2-yl]sulfanylacetamide
CID 22518605
2-[2-ethyl-6-[(4-methoxyphenyl)methyl]-7-oxopyrazolo[4,3-d]pyrimidin-5-yl]sulfanyl-N-phenylacetamide
CID 20937459
ethyl 4-[[2-[3-[(2-chlorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetyl]amino]benzoate
CID 3257873
2-[4-oxo-3-(oxolan-2-ylmethyl)pteridin-2-yl]sulfanyl-N-phenylacetamide
CID 22518441

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2-chlorophenyl)methyl]-4-oxopteridin-2-yl]sulfanyl-N-(4-methoxyphenyl)acetamide?
The IUPAC name of 2-[3-[(2-chlorophenyl)methyl]-4-oxopteridin-2-yl]sulfanyl-N-(4-methoxyphenyl)acetamide (CID 22518397) is 2-[3-[(2-chlorophenyl)methyl]-4-oxopteridin-2-yl]sulfanyl-N-(4-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[3-[(2-chlorophenyl)methyl]-4-oxopteridin-2-yl]sulfanyl-N-(4-methoxyphenyl)acetamide?
The canonical SMILES for 2-[3-[(2-chlorophenyl)methyl]-4-oxopteridin-2-yl]sulfanyl-N-(4-methoxyphenyl)acetamide is COc1ccc(NC(=O)CSc2nc3nccnc3c(=O)n2Cc2ccccc2Cl)cc1.
What is the InChIKey of 2-[3-[(2-chlorophenyl)methyl]-4-oxopteridin-2-yl]sulfanyl-N-(4-methoxyphenyl)acetamide?
The InChIKey is KHIIACZRMHVKIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN5O3S/c1-31-16-8-6-15(7-9-16)26-18(29)13-32-22-27-20-19(24-10-11-25-20)21(30)28(22)12-14-4-2-3-5-17(14)23/h2-11H,12-13H2,1H3,(H,26,29).
What are the key properties of 2-[3-[(2-chlorophenyl)methyl]-4-oxopteridin-2-yl]sulfanyl-N-(4-methoxyphenyl)acetamide?
2-[3-[(2-chlorophenyl)methyl]-4-oxopteridin-2-yl]sulfanyl-N-(4-methoxyphenyl)acetamide has a molecular weight of 467.94 g/mol, XLogP of 3.63, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2-chlorophenyl)methyl]-4-oxopteridin-2-yl]sulfanyl-N-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 22518397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).