N-(4-ethylphenyl)-2-[3-[(4-methoxyphenyl)methyl]-4-oxopteridin-2-yl]sulfanylbutanamide

C26H27N5O3S — CID 22518349

IUPACN-(4-ethylphenyl)-2-[3-[(4-methoxyphenyl)methyl]-4-oxopteridin-2-yl]sulfanylbutanamide
SMILESCCc1ccc(NC(=O)C(CC)Sc2nc3nccnc3c(=O)n2Cc2ccc(OC)cc2)cc1
InChIInChI=1S/C26H27N5O3S/c1-4-17-6-10-19(11-7-17)29-24(32)21(5-2)35-26-30-23-22(27-14-15-28-23)25(33)31(26)16-18-8-12-20(34-3)13-9-18/h6-15,21H,4-5,16H2,1-3H3,(H,29,32)
InChIKeyLQCQGULHPIHPDU-UHFFFAOYSA-N
MW489.60 g/mol
LogP4.32
Rot. Bonds9

About N-(4-ethylphenyl)-2-[3-[(4-methoxyphenyl)methyl]-4-oxopteridin-2-yl]sulfanylbutanamide

N-(4-ethylphenyl)-2-[3-[(4-methoxyphenyl)methyl]-4-oxopteridin-2-yl]sulfanylbutanamide (PubChem CID 22518349) has the molecular formula C26H27N5O3S and a molecular weight of 489.60 g/mol. Its IUPAC name is N-(4-ethylphenyl)-2-[3-[(4-methoxyphenyl)methyl]-4-oxopteridin-2-yl]sulfanylbutanamide.

Molecular Properties

Compound NameN-(4-ethylphenyl)-2-[3-[(4-methoxyphenyl)methyl]-4-oxopteridin-2-yl]sulfanylbutanamide
PubChem CID22518349
Molecular FormulaC26H27N5O3S
Molecular Weight489.60 g/mol
Exact Mass489.18
IUPAC NameN-(4-ethylphenyl)-2-[3-[(4-methoxyphenyl)methyl]-4-oxopteridin-2-yl]sulfanylbutanamide
SMILESCCc1ccc(NC(=O)C(CC)Sc2nc3nccnc3c(=O)n2Cc2ccc(OC)cc2)cc1
InChIInChI=1S/C26H27N5O3S/c1-4-17-6-10-19(11-7-17)29-24(32)21(5-2)35-26-30-23-22(27-14-15-28-23)25(33)31(26)16-18-8-12-20(34-3)13-9-18/h6-15,21H,4-5,16H2,1-3H3,(H,29,32)
InChIKeyLQCQGULHPIHPDU-UHFFFAOYSA-N
XLogP4.32
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.60
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(2R)-2-(3-benzyl-4-oxopyrido[2,3-d]pyrimidin-2-yl)sulfanyl-N-(4-ethylphenyl)butanamide
CID 51468968
(2R)-N-(4-methylphenyl)-2-[4-oxo-3-(2-phenylethyl)pteridin-2-yl]sulfanylbutanamide
CID 51460602
(2S)-N-(4-fluorophenyl)-2-[3-[(4-fluorophenyl)methyl]-4-oxopyrido[2,3-d]pyrimidin-2-yl]sulfanylbutanamide
CID 51468974
(2R)-N-(4-fluorophenyl)-2-[4-oxo-3-(2-phenylethyl)pteridin-2-yl]sulfanylbutanamide
CID 51460604
2-[3-[(2-chlorophenyl)methyl]-4-oxopteridin-2-yl]sulfanyl-N-(4-methoxyphenyl)acetamide
CID 22518397
2-[(2-fluorophenyl)methylsulfanyl]-3-[(4-methoxyphenyl)methyl]pteridin-4-one
CID 22518341
2-[[7-(1,3-benzodioxol-5-ylmethyl)-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-6-yl]sulfanyl]-N-(4-ethylphenyl)butanamide
CID 4084019
2-[(3-methoxyphenyl)methylsulfanyl]-3-[(4-methylphenyl)methyl]pteridin-4-one
CID 22518654
2-[[4-ethyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)butanamide
CID 21013527
2-[3-[(4-chlorophenyl)methyl]-4-oxopteridin-2-yl]sulfanyl-N-(2-methoxyphenyl)acetamide
CID 22518520
N-(3,4-dimethylphenyl)-2-[3-[(4-methylphenyl)methyl]-4-oxopteridin-2-yl]sulfanylacetamide
CID 22518643
2-[3-[(2-chlorophenyl)methyl]-4-oxopteridin-2-yl]sulfanyl-N-(3-methoxyphenyl)acetamide
CID 22518318

Frequently Asked Questions

What is the IUPAC name of N-(4-ethylphenyl)-2-[3-[(4-methoxyphenyl)methyl]-4-oxopteridin-2-yl]sulfanylbutanamide?
The IUPAC name of N-(4-ethylphenyl)-2-[3-[(4-methoxyphenyl)methyl]-4-oxopteridin-2-yl]sulfanylbutanamide (CID 22518349) is N-(4-ethylphenyl)-2-[3-[(4-methoxyphenyl)methyl]-4-oxopteridin-2-yl]sulfanylbutanamide.
What is the SMILES notation for N-(4-ethylphenyl)-2-[3-[(4-methoxyphenyl)methyl]-4-oxopteridin-2-yl]sulfanylbutanamide?
The canonical SMILES for N-(4-ethylphenyl)-2-[3-[(4-methoxyphenyl)methyl]-4-oxopteridin-2-yl]sulfanylbutanamide is CCc1ccc(NC(=O)C(CC)Sc2nc3nccnc3c(=O)n2Cc2ccc(OC)cc2)cc1.
What is the InChIKey of N-(4-ethylphenyl)-2-[3-[(4-methoxyphenyl)methyl]-4-oxopteridin-2-yl]sulfanylbutanamide?
The InChIKey is LQCQGULHPIHPDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O3S/c1-4-17-6-10-19(11-7-17)29-24(32)21(5-2)35-26-30-23-22(27-14-15-28-23)25(33)31(26)16-18-8-12-20(34-3)13-9-18/h6-15,21H,4-5,16H2,1-3H3,(H,29,32).
What are the key properties of N-(4-ethylphenyl)-2-[3-[(4-methoxyphenyl)methyl]-4-oxopteridin-2-yl]sulfanylbutanamide?
N-(4-ethylphenyl)-2-[3-[(4-methoxyphenyl)methyl]-4-oxopteridin-2-yl]sulfanylbutanamide has a molecular weight of 489.60 g/mol, XLogP of 4.32, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethylphenyl)-2-[3-[(4-methoxyphenyl)methyl]-4-oxopteridin-2-yl]sulfanylbutanamide is sourced from PubChem (CID 22518349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).