N-(3-chloro-4-fluorophenyl)-2-[(2-phenyl-5H-chromeno[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide

C25H17ClFN3O2S — CID 2151678

IUPACN-(3-chloro-4-fluorophenyl)-2-[(2-phenyl-5H-chromeno[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide
SMILESO=C(CSc1nc(-c2ccccc2)nc2c1Cc1ccccc1O2)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C25H17ClFN3O2S/c26-19-13-17(10-11-20(19)27)28-22(31)14-33-25-18-12-16-8-4-5-9-21(16)32-24(18)29-23(30-25)15-6-2-1-3-7-15/h1-11,13H,12,14H2,(H,28,31)
InChIKeyGMHVSUKSHNUAES-UHFFFAOYSA-N
MW477.95 g/mol
LogP6.36
Rot. Bonds5

About N-(3-chloro-4-fluorophenyl)-2-[(2-phenyl-5H-chromeno[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide

N-(3-chloro-4-fluorophenyl)-2-[(2-phenyl-5H-chromeno[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide (PubChem CID 2151678) has the molecular formula C25H17ClFN3O2S and a molecular weight of 477.95 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-2-[(2-phenyl-5H-chromeno[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-2-[(2-phenyl-5H-chromeno[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide
PubChem CID2151678
Molecular FormulaC25H17ClFN3O2S
Molecular Weight477.95 g/mol
Exact Mass477.07
IUPAC NameN-(3-chloro-4-fluorophenyl)-2-[(2-phenyl-5H-chromeno[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide
SMILESO=C(CSc1nc(-c2ccccc2)nc2c1Cc1ccccc1O2)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C25H17ClFN3O2S/c26-19-13-17(10-11-20(19)27)28-22(31)14-33-25-18-12-16-8-4-5-9-21(16)32-24(18)29-23(30-25)15-6-2-1-3-7-15/h1-11,13H,12,14H2,(H,28,31)
InChIKeyGMHVSUKSHNUAES-UHFFFAOYSA-N
XLogP6.36
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.95
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-methylsulfanylphenyl)-2-[(2-phenyl-5H-chromeno[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide
CID 2150416
3-[[2-[[2-(4-fluorophenyl)-5H-chromeno[2,3-d]pyrimidin-4-yl]sulfanyl]acetyl]amino]benzoate
CID 2137363
4-[[2-[(7-methyl-2-phenyl-5H-chromeno[2,3-d]pyrimidin-4-yl)sulfanyl]acetyl]amino]benzoic acid
CID 2135123
N-(2-chlorophenyl)-2-[(9-methyl-2-phenyl-5H-chromeno[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide
CID 20874833
N-(3,4-dimethylphenyl)-2-[[7-methyl-2-(4-methylphenyl)-5H-chromeno[2,3-d]pyrimidin-4-yl]sulfanyl]acetamide
CID 18559786
2-[[2-(4-methoxyphenyl)-5H-chromeno[2,3-d]pyrimidin-4-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
CID 2135147
2-[(7-chloro-2-phenyl-5H-chromeno[2,3-d]pyrimidin-4-yl)sulfanyl]-N-methyl-N-phenylacetamide
CID 2135144
N-(2-fluorophenyl)-2-[[2-(4-fluorophenyl)-7-methyl-5H-chromeno[2,3-d]pyrimidin-4-yl]sulfanyl]acetamide
CID 18559900
2-[[9-methyl-2-(4-methylphenyl)-5H-chromeno[2,3-d]pyrimidin-4-yl]sulfanyl]-N-phenylacetamide
CID 2136794
N-(3-chloro-4-fluorophenyl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
CID 1140813
N-(3-chloro-4-methylphenyl)-2-(6-fluoro-2-phenylquinazolin-4-yl)sulfanylacetamide
CID 3136401
N-(4-fluorophenyl)-2-[[11-(hydroxymethyl)-14-methyl-5-phenyl-2-oxa-4,6,13-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-7-yl]sulfanyl]acetamide
CID 20900119

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-2-[(2-phenyl-5H-chromeno[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-2-[(2-phenyl-5H-chromeno[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide (CID 2151678) is N-(3-chloro-4-fluorophenyl)-2-[(2-phenyl-5H-chromeno[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-2-[(2-phenyl-5H-chromeno[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-2-[(2-phenyl-5H-chromeno[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide is O=C(CSc1nc(-c2ccccc2)nc2c1Cc1ccccc1O2)Nc1ccc(F)c(Cl)c1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-2-[(2-phenyl-5H-chromeno[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide?
The InChIKey is GMHVSUKSHNUAES-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17ClFN3O2S/c26-19-13-17(10-11-20(19)27)28-22(31)14-33-25-18-12-16-8-4-5-9-21(16)32-24(18)29-23(30-25)15-6-2-1-3-7-15/h1-11,13H,12,14H2,(H,28,31).
What are the key properties of N-(3-chloro-4-fluorophenyl)-2-[(2-phenyl-5H-chromeno[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide?
N-(3-chloro-4-fluorophenyl)-2-[(2-phenyl-5H-chromeno[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide has a molecular weight of 477.95 g/mol, XLogP of 6.36, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-2-[(2-phenyl-5H-chromeno[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide is sourced from PubChem (CID 2151678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).