N-(2-chlorophenyl)-2-[(9-methyl-2-phenyl-5H-chromeno[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide

C26H20ClN3O2S — CID 20874833

IUPACN-(2-chlorophenyl)-2-[(9-methyl-2-phenyl-5H-chromeno[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide
SMILESCc1cccc2c1Oc1nc(-c3ccccc3)nc(SCC(=O)Nc3ccccc3Cl)c1C2
InChIInChI=1S/C26H20ClN3O2S/c1-16-8-7-11-18-14-19-25(32-23(16)18)29-24(17-9-3-2-4-10-17)30-26(19)33-15-22(31)28-21-13-6-5-12-20(21)27/h2-13H,14-15H2,1H3,(H,28,31)
InChIKeyLXHCVURGNJXRQS-UHFFFAOYSA-N
MW473.99 g/mol
LogP6.53
Rot. Bonds5

About N-(2-chlorophenyl)-2-[(9-methyl-2-phenyl-5H-chromeno[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide

N-(2-chlorophenyl)-2-[(9-methyl-2-phenyl-5H-chromeno[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide (PubChem CID 20874833) has the molecular formula C26H20ClN3O2S and a molecular weight of 473.99 g/mol. Its IUPAC name is N-(2-chlorophenyl)-2-[(9-methyl-2-phenyl-5H-chromeno[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-chlorophenyl)-2-[(9-methyl-2-phenyl-5H-chromeno[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide
PubChem CID20874833
Molecular FormulaC26H20ClN3O2S
Molecular Weight473.99 g/mol
Exact Mass473.10
IUPAC NameN-(2-chlorophenyl)-2-[(9-methyl-2-phenyl-5H-chromeno[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide
SMILESCc1cccc2c1Oc1nc(-c3ccccc3)nc(SCC(=O)Nc3ccccc3Cl)c1C2
InChIInChI=1S/C26H20ClN3O2S/c1-16-8-7-11-18-14-19-25(32-23(16)18)29-24(17-9-3-2-4-10-17)30-26(19)33-15-22(31)28-21-13-6-5-12-20(21)27/h2-13H,14-15H2,1H3,(H,28,31)
InChIKeyLXHCVURGNJXRQS-UHFFFAOYSA-N
XLogP6.53
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.99
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2-chlorophenyl)-2-[(9-methyl-2-phenyl-5H-chromeno[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide?
The IUPAC name of N-(2-chlorophenyl)-2-[(9-methyl-2-phenyl-5H-chromeno[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide (CID 20874833) is N-(2-chlorophenyl)-2-[(9-methyl-2-phenyl-5H-chromeno[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(2-chlorophenyl)-2-[(9-methyl-2-phenyl-5H-chromeno[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide?
The canonical SMILES for N-(2-chlorophenyl)-2-[(9-methyl-2-phenyl-5H-chromeno[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide is Cc1cccc2c1Oc1nc(-c3ccccc3)nc(SCC(=O)Nc3ccccc3Cl)c1C2.
What is the InChIKey of N-(2-chlorophenyl)-2-[(9-methyl-2-phenyl-5H-chromeno[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide?
The InChIKey is LXHCVURGNJXRQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClN3O2S/c1-16-8-7-11-18-14-19-25(32-23(16)18)29-24(17-9-3-2-4-10-17)30-26(19)33-15-22(31)28-21-13-6-5-12-20(21)27/h2-13H,14-15H2,1H3,(H,28,31).
What are the key properties of N-(2-chlorophenyl)-2-[(9-methyl-2-phenyl-5H-chromeno[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide?
N-(2-chlorophenyl)-2-[(9-methyl-2-phenyl-5H-chromeno[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide has a molecular weight of 473.99 g/mol, XLogP of 6.53, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chlorophenyl)-2-[(9-methyl-2-phenyl-5H-chromeno[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide is sourced from PubChem (CID 20874833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).