N-(5-chloro-2-methoxyphenyl)-2-[3-(3-methylbutyl)-4-oxopteridin-2-yl]sulfanylacetamide

C20H22ClN5O3S — CID 22518479

IUPACN-(5-chloro-2-methoxyphenyl)-2-[3-(3-methylbutyl)-4-oxopteridin-2-yl]sulfanylacetamide
SMILESCOc1ccc(Cl)cc1NC(=O)CSc1nc2nccnc2c(=O)n1CCC(C)C
InChIInChI=1S/C20H22ClN5O3S/c1-12(2)6-9-26-19(28)17-18(23-8-7-22-17)25-20(26)30-11-16(27)24-14-10-13(21)4-5-15(14)29-3/h4-5,7-8,10,12H,6,9,11H2,1-3H3,(H,24,27)
InChIKeyVLDCTONNSAFHAM-UHFFFAOYSA-N
MW447.95 g/mol
LogP3.63
Rot. Bonds8

About N-(5-chloro-2-methoxyphenyl)-2-[3-(3-methylbutyl)-4-oxopteridin-2-yl]sulfanylacetamide

N-(5-chloro-2-methoxyphenyl)-2-[3-(3-methylbutyl)-4-oxopteridin-2-yl]sulfanylacetamide (PubChem CID 22518479) has the molecular formula C20H22ClN5O3S and a molecular weight of 447.95 g/mol. Its IUPAC name is N-(5-chloro-2-methoxyphenyl)-2-[3-(3-methylbutyl)-4-oxopteridin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(5-chloro-2-methoxyphenyl)-2-[3-(3-methylbutyl)-4-oxopteridin-2-yl]sulfanylacetamide
PubChem CID22518479
Molecular FormulaC20H22ClN5O3S
Molecular Weight447.95 g/mol
Exact Mass447.11
IUPAC NameN-(5-chloro-2-methoxyphenyl)-2-[3-(3-methylbutyl)-4-oxopteridin-2-yl]sulfanylacetamide
SMILESCOc1ccc(Cl)cc1NC(=O)CSc1nc2nccnc2c(=O)n1CCC(C)C
InChIInChI=1S/C20H22ClN5O3S/c1-12(2)6-9-26-19(28)17-18(23-8-7-22-17)25-20(26)30-11-16(27)24-14-10-13(21)4-5-15(14)29-3/h4-5,7-8,10,12H,6,9,11H2,1-3H3,(H,24,27)
InChIKeyVLDCTONNSAFHAM-UHFFFAOYSA-N
XLogP3.63
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.95
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(5-chloro-2-methoxyphenyl)-2-[4-oxo-3-(thiophen-2-ylmethyl)pteridin-2-yl]sulfanylacetamide
CID 22518605
2-[3-[(4-chlorophenyl)methyl]-4-oxopteridin-2-yl]sulfanyl-N-(2-methoxyphenyl)acetamide
CID 22518520
N-(4-fluorophenyl)-2-[3-(3-methylbutyl)-4-oxopteridin-2-yl]sulfanylacetamide
CID 22518474
2-[3-(3-methylbutyl)-4-oxopteridin-2-yl]sulfanyl-N-(5-methyl-1H-pyrazol-3-yl)acetamide
CID 22518472
N-(5-chloro-2-methoxyphenyl)-2-[3-(3-methoxyphenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]sulfanylacetamide
CID 20879291
2-[3-[(2-chlorophenyl)methyl]-4-oxopteridin-2-yl]sulfanyl-N-(2,4-dimethoxyphenyl)acetamide
CID 22518394
2-[6-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,5-dimethoxyphenyl)acetamide
CID 16510040
2-[3-[(4-chlorophenyl)methyl]-4-oxopteridin-2-yl]sulfanyl-N-(2,5-dimethylphenyl)acetamide
CID 22518535
2-(3-butyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-(5-chloro-2-methoxyphenyl)acetamide
CID 46922541
2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanyl-N-(5-chloro-2-methoxyphenyl)acetamide
CID 2478471
N-(5-chloro-2-methoxyphenyl)-2-([1,2,4]triazolo[4,3-a]pyrimidin-3-ylsulfanyl)acetamide
CID 43816419
2-[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-chlorophenyl)acetamide
CID 4004323

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-methoxyphenyl)-2-[3-(3-methylbutyl)-4-oxopteridin-2-yl]sulfanylacetamide?
The IUPAC name of N-(5-chloro-2-methoxyphenyl)-2-[3-(3-methylbutyl)-4-oxopteridin-2-yl]sulfanylacetamide (CID 22518479) is N-(5-chloro-2-methoxyphenyl)-2-[3-(3-methylbutyl)-4-oxopteridin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-(5-chloro-2-methoxyphenyl)-2-[3-(3-methylbutyl)-4-oxopteridin-2-yl]sulfanylacetamide?
The canonical SMILES for N-(5-chloro-2-methoxyphenyl)-2-[3-(3-methylbutyl)-4-oxopteridin-2-yl]sulfanylacetamide is COc1ccc(Cl)cc1NC(=O)CSc1nc2nccnc2c(=O)n1CCC(C)C.
What is the InChIKey of N-(5-chloro-2-methoxyphenyl)-2-[3-(3-methylbutyl)-4-oxopteridin-2-yl]sulfanylacetamide?
The InChIKey is VLDCTONNSAFHAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN5O3S/c1-12(2)6-9-26-19(28)17-18(23-8-7-22-17)25-20(26)30-11-16(27)24-14-10-13(21)4-5-15(14)29-3/h4-5,7-8,10,12H,6,9,11H2,1-3H3,(H,24,27).
What are the key properties of N-(5-chloro-2-methoxyphenyl)-2-[3-(3-methylbutyl)-4-oxopteridin-2-yl]sulfanylacetamide?
N-(5-chloro-2-methoxyphenyl)-2-[3-(3-methylbutyl)-4-oxopteridin-2-yl]sulfanylacetamide has a molecular weight of 447.95 g/mol, XLogP of 3.63, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-methoxyphenyl)-2-[3-(3-methylbutyl)-4-oxopteridin-2-yl]sulfanylacetamide is sourced from PubChem (CID 22518479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).