N-(3-chloro-2-methylphenyl)-2-[3-(4-ethylphenyl)-5-methyl-4-oxo-7-phenylpyrrolo[3,2-d]pyrimidin-2-yl]sulfanylacetamide

C30H27ClN4O2S — CID 22424849

IUPACN-(3-chloro-2-methylphenyl)-2-[3-(4-ethylphenyl)-5-methyl-4-oxo-7-phenylpyrrolo[3,2-d]pyrimidin-2-yl]sulfanylacetamide
SMILESCCc1ccc(-n2c(SCC(=O)Nc3cccc(Cl)c3C)nc3c(-c4ccccc4)cn(C)c3c2=O)cc1
InChIInChI=1S/C30H27ClN4O2S/c1-4-20-13-15-22(16-14-20)35-29(37)28-27(23(17-34(28)3)21-9-6-5-7-10-21)33-30(35)38-18-26(36)32-25-12-8-11-24(31)19(25)2/h5-17H,4,18H2,1-3H3,(H,32,36)
InChIKeyBZSQKAQBWDEONH-UHFFFAOYSA-N
MW543.09 g/mol
LogP6.65
Rot. Bonds7

About N-(3-chloro-2-methylphenyl)-2-[3-(4-ethylphenyl)-5-methyl-4-oxo-7-phenylpyrrolo[3,2-d]pyrimidin-2-yl]sulfanylacetamide

N-(3-chloro-2-methylphenyl)-2-[3-(4-ethylphenyl)-5-methyl-4-oxo-7-phenylpyrrolo[3,2-d]pyrimidin-2-yl]sulfanylacetamide (PubChem CID 22424849) has the molecular formula C30H27ClN4O2S and a molecular weight of 543.09 g/mol. Its IUPAC name is N-(3-chloro-2-methylphenyl)-2-[3-(4-ethylphenyl)-5-methyl-4-oxo-7-phenylpyrrolo[3,2-d]pyrimidin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(3-chloro-2-methylphenyl)-2-[3-(4-ethylphenyl)-5-methyl-4-oxo-7-phenylpyrrolo[3,2-d]pyrimidin-2-yl]sulfanylacetamide
PubChem CID22424849
Molecular FormulaC30H27ClN4O2S
Molecular Weight543.09 g/mol
Exact Mass542.15
IUPAC NameN-(3-chloro-2-methylphenyl)-2-[3-(4-ethylphenyl)-5-methyl-4-oxo-7-phenylpyrrolo[3,2-d]pyrimidin-2-yl]sulfanylacetamide
SMILESCCc1ccc(-n2c(SCC(=O)Nc3cccc(Cl)c3C)nc3c(-c4ccccc4)cn(C)c3c2=O)cc1
InChIInChI=1S/C30H27ClN4O2S/c1-4-20-13-15-22(16-14-20)35-29(37)28-27(23(17-34(28)3)21-9-6-5-7-10-21)33-30(35)38-18-26(36)32-25-12-8-11-24(31)19(25)2/h5-17H,4,18H2,1-3H3,(H,32,36)
InChIKeyBZSQKAQBWDEONH-UHFFFAOYSA-N
XLogP6.65
TPSA68.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.09
LogP ≤ 56.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3-(4-ethylphenyl)-5-methyl-4-oxo-7-phenylpyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl-N-(4-propan-2-ylphenyl)acetamide
CID 22424858
2-[3-(4-ethylphenyl)-5-methyl-4-oxo-7-phenylpyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl-N-(2-methoxy-5-methylphenyl)acetamide
CID 22424857
N-(4-bromophenyl)-2-[3-(4-ethylphenyl)-5-methyl-4-oxo-7-phenylpyrrolo[3,2-d]pyrimidin-2-yl]sulfanylacetamide
CID 46506958
N-(3-chloro-2-methylphenyl)-2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 23932140
N-(3-chloro-2-methylphenyl)-2-[(6-oxo-9-phenyl-1H-purin-8-yl)sulfanyl]acetamide
CID 135645448
2-(5-methyl-4-oxo-7-phenyl-3-propylpyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl-N-(4-methylphenyl)acetamide
CID 46376937
N-(2-chloro-3-pyridinyl)-2-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 4799006
N-(2-fluorophenyl)-2-[3-(2-methoxyethyl)-5-methyl-4-oxo-7-phenylpyrrolo[3,2-d]pyrimidin-2-yl]sulfanylacetamide
CID 50819739
2-[3-(2-methoxyethyl)-5-methyl-4-oxo-7-phenylpyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl-N-(2-methoxyphenyl)acetamide
CID 50819730
N-(2-ethoxyphenyl)-2-[3-(2-methoxyethyl)-5-methyl-4-oxo-7-phenylpyrrolo[3,2-d]pyrimidin-2-yl]sulfanylacetamide
CID 50819771
N-(3-chloro-2-methylphenyl)-2-[[4-(3-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126106125
2-[[5-benzyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-2-methylphenyl)acetamide
CID 3137067

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2-methylphenyl)-2-[3-(4-ethylphenyl)-5-methyl-4-oxo-7-phenylpyrrolo[3,2-d]pyrimidin-2-yl]sulfanylacetamide?
The IUPAC name of N-(3-chloro-2-methylphenyl)-2-[3-(4-ethylphenyl)-5-methyl-4-oxo-7-phenylpyrrolo[3,2-d]pyrimidin-2-yl]sulfanylacetamide (CID 22424849) is N-(3-chloro-2-methylphenyl)-2-[3-(4-ethylphenyl)-5-methyl-4-oxo-7-phenylpyrrolo[3,2-d]pyrimidin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-(3-chloro-2-methylphenyl)-2-[3-(4-ethylphenyl)-5-methyl-4-oxo-7-phenylpyrrolo[3,2-d]pyrimidin-2-yl]sulfanylacetamide?
The canonical SMILES for N-(3-chloro-2-methylphenyl)-2-[3-(4-ethylphenyl)-5-methyl-4-oxo-7-phenylpyrrolo[3,2-d]pyrimidin-2-yl]sulfanylacetamide is CCc1ccc(-n2c(SCC(=O)Nc3cccc(Cl)c3C)nc3c(-c4ccccc4)cn(C)c3c2=O)cc1.
What is the InChIKey of N-(3-chloro-2-methylphenyl)-2-[3-(4-ethylphenyl)-5-methyl-4-oxo-7-phenylpyrrolo[3,2-d]pyrimidin-2-yl]sulfanylacetamide?
The InChIKey is BZSQKAQBWDEONH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27ClN4O2S/c1-4-20-13-15-22(16-14-20)35-29(37)28-27(23(17-34(28)3)21-9-6-5-7-10-21)33-30(35)38-18-26(36)32-25-12-8-11-24(31)19(25)2/h5-17H,4,18H2,1-3H3,(H,32,36).
What are the key properties of N-(3-chloro-2-methylphenyl)-2-[3-(4-ethylphenyl)-5-methyl-4-oxo-7-phenylpyrrolo[3,2-d]pyrimidin-2-yl]sulfanylacetamide?
N-(3-chloro-2-methylphenyl)-2-[3-(4-ethylphenyl)-5-methyl-4-oxo-7-phenylpyrrolo[3,2-d]pyrimidin-2-yl]sulfanylacetamide has a molecular weight of 543.09 g/mol, XLogP of 6.65, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-2-methylphenyl)-2-[3-(4-ethylphenyl)-5-methyl-4-oxo-7-phenylpyrrolo[3,2-d]pyrimidin-2-yl]sulfanylacetamide is sourced from PubChem (CID 22424849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).