N-[1-(4-methoxyphenyl)ethyl]-2-[(6-methyl-4-oxo-3-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide

C24H24N4O3S — CID 51363949

IUPACN-[1-(4-methoxyphenyl)ethyl]-2-[(6-methyl-4-oxo-3-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
SMILESCOc1ccc(C(C)NC(=O)CSc2nc3cc(C)[nH]c3c(=O)n2-c2ccccc2)cc1
InChIInChI=1S/C24H24N4O3S/c1-15-13-20-22(25-15)23(30)28(18-7-5-4-6-8-18)24(27-20)32-14-21(29)26-16(2)17-9-11-19(31-3)12-10-17/h4-13,16,25H,14H2,1-3H3,(H,26,29)
InChIKeyUGKRIGJOQAMWHZ-UHFFFAOYSA-N
MW448.55 g/mol
LogP4.00
Rot. Bonds7

About N-[1-(4-methoxyphenyl)ethyl]-2-[(6-methyl-4-oxo-3-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide

N-[1-(4-methoxyphenyl)ethyl]-2-[(6-methyl-4-oxo-3-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide (PubChem CID 51363949) has the molecular formula C24H24N4O3S and a molecular weight of 448.55 g/mol. Its IUPAC name is N-[1-(4-methoxyphenyl)ethyl]-2-[(6-methyl-4-oxo-3-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[1-(4-methoxyphenyl)ethyl]-2-[(6-methyl-4-oxo-3-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
PubChem CID51363949
Molecular FormulaC24H24N4O3S
Molecular Weight448.55 g/mol
Exact Mass448.16
IUPAC NameN-[1-(4-methoxyphenyl)ethyl]-2-[(6-methyl-4-oxo-3-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
SMILESCOc1ccc(C(C)NC(=O)CSc2nc3cc(C)[nH]c3c(=O)n2-c2ccccc2)cc1
InChIInChI=1S/C24H24N4O3S/c1-15-13-20-22(25-15)23(30)28(18-7-5-4-6-8-18)24(27-20)32-14-21(29)26-16(2)17-9-11-19(31-3)12-10-17/h4-13,16,25H,14H2,1-3H3,(H,26,29)
InChIKeyUGKRIGJOQAMWHZ-UHFFFAOYSA-N
XLogP4.00
TPSA89.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.55
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(1R)-1-(4-methoxyphenyl)ethyl]-2-[(6-methyl-4-oxo-3-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 95182409
2-[(6-methyl-4-oxo-3-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-[(1S)-1-phenylethyl]acetamide
CID 95185330
N-[(1S)-1-(3-methoxyphenyl)ethyl]-2-[(6-methyl-4-oxo-3-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 95185334
N-[1-(3,4-dimethoxyphenyl)ethyl]-2-[[3-(4-fluorophenyl)-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 51369937
2-[(6-methyl-4-oxo-3-propan-2-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-[(1R)-1-phenylethyl]acetamide
CID 95185285
2-[(6-methyl-4-oxo-3-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 50927752
2-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(1R)-1-phenylethyl]acetamide
CID 2392047
N-(4-fluorophenyl)-2-[(6-methyl-4-oxo-3-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 50927251
N-(4-bromophenyl)-2-[(6-methyl-4-oxo-3-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 50927260
N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-2-[(6-methyl-4-oxo-3-propan-2-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 95185667
N-[1-(3,4-dimethoxyphenyl)ethyl]-2-[(6-methyl-4-oxo-3-propan-2-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 51369847
2-[(3-methoxyphenyl)methylsulfanyl]-6-methyl-3-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-one
CID 95921024

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-methoxyphenyl)ethyl]-2-[(6-methyl-4-oxo-3-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide?
The IUPAC name of N-[1-(4-methoxyphenyl)ethyl]-2-[(6-methyl-4-oxo-3-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide (CID 51363949) is N-[1-(4-methoxyphenyl)ethyl]-2-[(6-methyl-4-oxo-3-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[1-(4-methoxyphenyl)ethyl]-2-[(6-methyl-4-oxo-3-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-[1-(4-methoxyphenyl)ethyl]-2-[(6-methyl-4-oxo-3-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide is COc1ccc(C(C)NC(=O)CSc2nc3cc(C)[nH]c3c(=O)n2-c2ccccc2)cc1.
What is the InChIKey of N-[1-(4-methoxyphenyl)ethyl]-2-[(6-methyl-4-oxo-3-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide?
The InChIKey is UGKRIGJOQAMWHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O3S/c1-15-13-20-22(25-15)23(30)28(18-7-5-4-6-8-18)24(27-20)32-14-21(29)26-16(2)17-9-11-19(31-3)12-10-17/h4-13,16,25H,14H2,1-3H3,(H,26,29).
What are the key properties of N-[1-(4-methoxyphenyl)ethyl]-2-[(6-methyl-4-oxo-3-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide?
N-[1-(4-methoxyphenyl)ethyl]-2-[(6-methyl-4-oxo-3-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide has a molecular weight of 448.55 g/mol, XLogP of 4.00, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-methoxyphenyl)ethyl]-2-[(6-methyl-4-oxo-3-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 51363949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).