4-[[2-[(7-methyl-2-phenyl-5H-chromeno[2,3-d]pyrimidin-4-yl)sulfanyl]acetyl]amino]benzoic acid

C27H21N3O4S — CID 2135123

IUPAC4-[[2-[(7-methyl-2-phenyl-5H-chromeno[2,3-d]pyrimidin-4-yl)sulfanyl]acetyl]amino]benzoic acid
SMILESCc1ccc2c(c1)Cc1c(nc(-c3ccccc3)nc1SCC(=O)Nc1ccc(C(=O)O)cc1)O2
InChIInChI=1S/C27H21N3O4S/c1-16-7-12-22-19(13-16)14-21-25(34-22)29-24(17-5-3-2-4-6-17)30-26(21)35-15-23(31)28-20-10-8-18(9-11-20)27(32)33/h2-13H,14-15H2,1H3,(H,28,31)(H,32,33)
InChIKeyKLWFHABIFZDDIZ-UHFFFAOYSA-N
MW483.55 g/mol
LogP5.58
Rot. Bonds6

About 4-[[2-[(7-methyl-2-phenyl-5H-chromeno[2,3-d]pyrimidin-4-yl)sulfanyl]acetyl]amino]benzoic acid

4-[[2-[(7-methyl-2-phenyl-5H-chromeno[2,3-d]pyrimidin-4-yl)sulfanyl]acetyl]amino]benzoic acid (PubChem CID 2135123) has the molecular formula C27H21N3O4S and a molecular weight of 483.55 g/mol. Its IUPAC name is 4-[[2-[(7-methyl-2-phenyl-5H-chromeno[2,3-d]pyrimidin-4-yl)sulfanyl]acetyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[2-[(7-methyl-2-phenyl-5H-chromeno[2,3-d]pyrimidin-4-yl)sulfanyl]acetyl]amino]benzoic acid
PubChem CID2135123
Molecular FormulaC27H21N3O4S
Molecular Weight483.55 g/mol
Exact Mass483.13
IUPAC Name4-[[2-[(7-methyl-2-phenyl-5H-chromeno[2,3-d]pyrimidin-4-yl)sulfanyl]acetyl]amino]benzoic acid
SMILESCc1ccc2c(c1)Cc1c(nc(-c3ccccc3)nc1SCC(=O)Nc1ccc(C(=O)O)cc1)O2
InChIInChI=1S/C27H21N3O4S/c1-16-7-12-22-19(13-16)14-21-25(34-22)29-24(17-5-3-2-4-6-17)30-26(21)35-15-23(31)28-20-10-8-18(9-11-20)27(32)33/h2-13H,14-15H2,1H3,(H,28,31)(H,32,33)
InChIKeyKLWFHABIFZDDIZ-UHFFFAOYSA-N
XLogP5.58
TPSA101.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.55
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[[2-[(7-methyl-2-phenyl-5H-chromeno[2,3-d]pyrimidin-4-yl)sulfanyl]acetyl]amino]benzoic acid with MolForge

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Related Compounds

N-(3,4-dimethylphenyl)-2-[[7-methyl-2-(4-methylphenyl)-5H-chromeno[2,3-d]pyrimidin-4-yl]sulfanyl]acetamide
CID 18559786
2-[(7-methyl-2-phenyl-5H-chromeno[2,3-d]pyrimidin-4-yl)sulfanyl]-1-piperidin-1-ylethanone
CID 18560595
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-methylsulfanylphenyl)-2-[(2-phenyl-5H-chromeno[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide
CID 2150416
N-(3-chloro-4-fluorophenyl)-2-[(2-phenyl-5H-chromeno[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide
CID 2151678
2-[[7-methyl-2-(4-methylsulfanylphenyl)-5H-chromeno[2,3-d]pyrimidin-4-yl]sulfanyl]acetamide
CID 20874814
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-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(6-methyl-2-phenylquinazolin-4-yl)sulfanylacetamide
CID 1155973
N-(2-chlorophenyl)-2-[(9-methyl-2-phenyl-5H-chromeno[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide
CID 20874833
3-[[2-[[2-(4-fluorophenyl)-5H-chromeno[2,3-d]pyrimidin-4-yl]sulfanyl]acetyl]amino]benzoate
CID 2137363

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(7-methyl-2-phenyl-5H-chromeno[2,3-d]pyrimidin-4-yl)sulfanyl]acetyl]amino]benzoic acid?
The IUPAC name of 4-[[2-[(7-methyl-2-phenyl-5H-chromeno[2,3-d]pyrimidin-4-yl)sulfanyl]acetyl]amino]benzoic acid (CID 2135123) is 4-[[2-[(7-methyl-2-phenyl-5H-chromeno[2,3-d]pyrimidin-4-yl)sulfanyl]acetyl]amino]benzoic acid.
What is the SMILES notation for 4-[[2-[(7-methyl-2-phenyl-5H-chromeno[2,3-d]pyrimidin-4-yl)sulfanyl]acetyl]amino]benzoic acid?
The canonical SMILES for 4-[[2-[(7-methyl-2-phenyl-5H-chromeno[2,3-d]pyrimidin-4-yl)sulfanyl]acetyl]amino]benzoic acid is Cc1ccc2c(c1)Cc1c(nc(-c3ccccc3)nc1SCC(=O)Nc1ccc(C(=O)O)cc1)O2.
What is the InChIKey of 4-[[2-[(7-methyl-2-phenyl-5H-chromeno[2,3-d]pyrimidin-4-yl)sulfanyl]acetyl]amino]benzoic acid?
The InChIKey is KLWFHABIFZDDIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N3O4S/c1-16-7-12-22-19(13-16)14-21-25(34-22)29-24(17-5-3-2-4-6-17)30-26(21)35-15-23(31)28-20-10-8-18(9-11-20)27(32)33/h2-13H,14-15H2,1H3,(H,28,31)(H,32,33).
What are the key properties of 4-[[2-[(7-methyl-2-phenyl-5H-chromeno[2,3-d]pyrimidin-4-yl)sulfanyl]acetyl]amino]benzoic acid?
4-[[2-[(7-methyl-2-phenyl-5H-chromeno[2,3-d]pyrimidin-4-yl)sulfanyl]acetyl]amino]benzoic acid has a molecular weight of 483.55 g/mol, XLogP of 5.58, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(7-methyl-2-phenyl-5H-chromeno[2,3-d]pyrimidin-4-yl)sulfanyl]acetyl]amino]benzoic acid is sourced from PubChem (CID 2135123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).