N-(5-chloro-2-methoxyphenyl)-2-[(6-oxo-9-phenyl-1H-purin-8-yl)sulfanyl]acetamide

C20H16ClN5O3S — CID 135645471

IUPACN-(5-chloro-2-methoxyphenyl)-2-[(6-oxo-9-phenyl-1H-purin-8-yl)sulfanyl]acetamide
SMILESCOc1ccc(Cl)cc1NC(=O)CSc1nc2c(=O)[nH]cnc2n1-c1ccccc1
InChIInChI=1S/C20H16ClN5O3S/c1-29-15-8-7-12(21)9-14(15)24-16(27)10-30-20-25-17-18(22-11-23-19(17)28)26(20)13-5-3-2-4-6-13/h2-9,11H,10H2,1H3,(H,24,27)(H,22,23,28)
InChIKeyOHIZWTFQEFBXCZ-UHFFFAOYSA-N
MW441.90 g/mol
LogP3.50
Rot. Bonds6

About N-(5-chloro-2-methoxyphenyl)-2-[(6-oxo-9-phenyl-1H-purin-8-yl)sulfanyl]acetamide

N-(5-chloro-2-methoxyphenyl)-2-[(6-oxo-9-phenyl-1H-purin-8-yl)sulfanyl]acetamide (PubChem CID 135645471) has the molecular formula C20H16ClN5O3S and a molecular weight of 441.90 g/mol. Its IUPAC name is N-(5-chloro-2-methoxyphenyl)-2-[(6-oxo-9-phenyl-1H-purin-8-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(5-chloro-2-methoxyphenyl)-2-[(6-oxo-9-phenyl-1H-purin-8-yl)sulfanyl]acetamide
PubChem CID135645471
Molecular FormulaC20H16ClN5O3S
Molecular Weight441.90 g/mol
Exact Mass441.07
IUPAC NameN-(5-chloro-2-methoxyphenyl)-2-[(6-oxo-9-phenyl-1H-purin-8-yl)sulfanyl]acetamide
SMILESCOc1ccc(Cl)cc1NC(=O)CSc1nc2c(=O)[nH]cnc2n1-c1ccccc1
InChIInChI=1S/C20H16ClN5O3S/c1-29-15-8-7-12(21)9-14(15)24-16(27)10-30-20-25-17-18(22-11-23-19(17)28)26(20)13-5-3-2-4-6-13/h2-9,11H,10H2,1H3,(H,24,27)(H,22,23,28)
InChIKeyOHIZWTFQEFBXCZ-UHFFFAOYSA-N
XLogP3.50
TPSA101.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.90
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(3-chloro-2-methylphenyl)-2-[(6-oxo-9-phenyl-1H-purin-8-yl)sulfanyl]acetamide
CID 135645448
methyl 2-[[2-[[9-(4-methylphenyl)-6-oxo-1H-purin-8-yl]sulfanyl]acetyl]amino]benzoate
CID 135648014
N-(5-chloro-2-methoxyphenyl)-2-[[3-(4-chlorophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide
CID 2156311
N-(5-chloro-2-methoxyphenyl)-2-[[4-phenyl-5-(phenylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21013000
N-(5-chloro-2-methoxyphenyl)-2-[[3-(4-nitrophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide
CID 4126073
N-(5-chloro-2-methoxyphenyl)-2-[3-(3-methoxyphenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]sulfanylacetamide
CID 20879291
N-(5-chloro-2-methoxyphenyl)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetamide
CID 135452696
2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanyl-N-(5-chloro-2-methoxyphenyl)acetamide
CID 2478471
N-methyl-2-[(6-oxo-9-phenyl-1H-purin-8-yl)sulfanyl]-N-phenylacetamide
CID 135969774
2-[[5-(benzotriazol-1-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-methoxyphenyl)acetamide
CID 17337645
N-(5-chloro-2-methoxyphenyl)-2-[(7-oxo-2-phenyl-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl)sulfanyl]acetamide
CID 20942541
N-(5-chloro-2-methoxyphenyl)-2-[[4-phenyl-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43867107

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-methoxyphenyl)-2-[(6-oxo-9-phenyl-1H-purin-8-yl)sulfanyl]acetamide?
The IUPAC name of N-(5-chloro-2-methoxyphenyl)-2-[(6-oxo-9-phenyl-1H-purin-8-yl)sulfanyl]acetamide (CID 135645471) is N-(5-chloro-2-methoxyphenyl)-2-[(6-oxo-9-phenyl-1H-purin-8-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(5-chloro-2-methoxyphenyl)-2-[(6-oxo-9-phenyl-1H-purin-8-yl)sulfanyl]acetamide?
The canonical SMILES for N-(5-chloro-2-methoxyphenyl)-2-[(6-oxo-9-phenyl-1H-purin-8-yl)sulfanyl]acetamide is COc1ccc(Cl)cc1NC(=O)CSc1nc2c(=O)[nH]cnc2n1-c1ccccc1.
What is the InChIKey of N-(5-chloro-2-methoxyphenyl)-2-[(6-oxo-9-phenyl-1H-purin-8-yl)sulfanyl]acetamide?
The InChIKey is OHIZWTFQEFBXCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN5O3S/c1-29-15-8-7-12(21)9-14(15)24-16(27)10-30-20-25-17-18(22-11-23-19(17)28)26(20)13-5-3-2-4-6-13/h2-9,11H,10H2,1H3,(H,24,27)(H,22,23,28).
What are the key properties of N-(5-chloro-2-methoxyphenyl)-2-[(6-oxo-9-phenyl-1H-purin-8-yl)sulfanyl]acetamide?
N-(5-chloro-2-methoxyphenyl)-2-[(6-oxo-9-phenyl-1H-purin-8-yl)sulfanyl]acetamide has a molecular weight of 441.90 g/mol, XLogP of 3.50, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-methoxyphenyl)-2-[(6-oxo-9-phenyl-1H-purin-8-yl)sulfanyl]acetamide is sourced from PubChem (CID 135645471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).