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

C23H20ClN5O3S — CID 6625715

IUPACN-(5-chloro-2-methoxyphenyl)-2-[3-[(4-methylphenyl)methyl]-4-oxopteridin-2-yl]sulfanylacetamide
SMILESCOc1ccc(Cl)cc1NC(=O)CSc1nc2nccnc2c(=O)n1Cc1ccc(C)cc1
InChIInChI=1S/C23H20ClN5O3S/c1-14-3-5-15(6-4-14)12-29-22(31)20-21(26-10-9-25-20)28-23(29)33-13-19(30)27-17-11-16(24)7-8-18(17)32-2/h3-11H,12-13H2,1-2H3,(H,27,30)
InChIKeyRCRCSGRMVJKYQK-UHFFFAOYSA-N
MW481.97 g/mol
LogP3.94
Rot. Bonds7

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

N-(5-chloro-2-methoxyphenyl)-2-[3-[(4-methylphenyl)methyl]-4-oxopteridin-2-yl]sulfanylacetamide (PubChem CID 6625715) has the molecular formula C23H20ClN5O3S and a molecular weight of 481.97 g/mol. Its IUPAC name is N-(5-chloro-2-methoxyphenyl)-2-[3-[(4-methylphenyl)methyl]-4-oxopteridin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(5-chloro-2-methoxyphenyl)-2-[3-[(4-methylphenyl)methyl]-4-oxopteridin-2-yl]sulfanylacetamide
PubChem CID6625715
Molecular FormulaC23H20ClN5O3S
Molecular Weight481.97 g/mol
Exact Mass481.10
IUPAC NameN-(5-chloro-2-methoxyphenyl)-2-[3-[(4-methylphenyl)methyl]-4-oxopteridin-2-yl]sulfanylacetamide
SMILESCOc1ccc(Cl)cc1NC(=O)CSc1nc2nccnc2c(=O)n1Cc1ccc(C)cc1
InChIInChI=1S/C23H20ClN5O3S/c1-14-3-5-15(6-4-14)12-29-22(31)20-21(26-10-9-25-20)28-23(29)33-13-19(30)27-17-11-16(24)7-8-18(17)32-2/h3-11H,12-13H2,1-2H3,(H,27,30)
InChIKeyRCRCSGRMVJKYQK-UHFFFAOYSA-N
XLogP3.94
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.97
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-methoxyphenyl)-2-[3-[(4-methylphenyl)methyl]-4-oxopteridin-2-yl]sulfanylacetamide?
The IUPAC name of N-(5-chloro-2-methoxyphenyl)-2-[3-[(4-methylphenyl)methyl]-4-oxopteridin-2-yl]sulfanylacetamide (CID 6625715) is N-(5-chloro-2-methoxyphenyl)-2-[3-[(4-methylphenyl)methyl]-4-oxopteridin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-(5-chloro-2-methoxyphenyl)-2-[3-[(4-methylphenyl)methyl]-4-oxopteridin-2-yl]sulfanylacetamide?
The canonical SMILES for N-(5-chloro-2-methoxyphenyl)-2-[3-[(4-methylphenyl)methyl]-4-oxopteridin-2-yl]sulfanylacetamide is COc1ccc(Cl)cc1NC(=O)CSc1nc2nccnc2c(=O)n1Cc1ccc(C)cc1.
What is the InChIKey of N-(5-chloro-2-methoxyphenyl)-2-[3-[(4-methylphenyl)methyl]-4-oxopteridin-2-yl]sulfanylacetamide?
The InChIKey is RCRCSGRMVJKYQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN5O3S/c1-14-3-5-15(6-4-14)12-29-22(31)20-21(26-10-9-25-20)28-23(29)33-13-19(30)27-17-11-16(24)7-8-18(17)32-2/h3-11H,12-13H2,1-2H3,(H,27,30).
What are the key properties of N-(5-chloro-2-methoxyphenyl)-2-[3-[(4-methylphenyl)methyl]-4-oxopteridin-2-yl]sulfanylacetamide?
N-(5-chloro-2-methoxyphenyl)-2-[3-[(4-methylphenyl)methyl]-4-oxopteridin-2-yl]sulfanylacetamide has a molecular weight of 481.97 g/mol, XLogP of 3.94, 7 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-[(4-methylphenyl)methyl]-4-oxopteridin-2-yl]sulfanylacetamide is sourced from PubChem (CID 6625715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).