2-[(7-chloro-2-phenyl-5H-chromeno[2,3-d]pyrimidin-4-yl)sulfanyl]-N-(3-methoxyphenyl)acetamide

C26H20ClN3O3S — CID 2135143

IUPAC2-[(7-chloro-2-phenyl-5H-chromeno[2,3-d]pyrimidin-4-yl)sulfanyl]-N-(3-methoxyphenyl)acetamide
SMILESCOc1cccc(NC(=O)CSc2nc(-c3ccccc3)nc3c2Cc2cc(Cl)ccc2O3)c1
InChIInChI=1S/C26H20ClN3O3S/c1-32-20-9-5-8-19(14-20)28-23(31)15-34-26-21-13-17-12-18(27)10-11-22(17)33-25(21)29-24(30-26)16-6-3-2-4-7-16/h2-12,14H,13,15H2,1H3,(H,28,31)
InChIKeyFUMYUWKDUPXRBT-UHFFFAOYSA-N
MW489.98 g/mol
LogP6.23
Rot. Bonds6

About 2-[(7-chloro-2-phenyl-5H-chromeno[2,3-d]pyrimidin-4-yl)sulfanyl]-N-(3-methoxyphenyl)acetamide

2-[(7-chloro-2-phenyl-5H-chromeno[2,3-d]pyrimidin-4-yl)sulfanyl]-N-(3-methoxyphenyl)acetamide (PubChem CID 2135143) has the molecular formula C26H20ClN3O3S and a molecular weight of 489.98 g/mol. Its IUPAC name is 2-[(7-chloro-2-phenyl-5H-chromeno[2,3-d]pyrimidin-4-yl)sulfanyl]-N-(3-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[(7-chloro-2-phenyl-5H-chromeno[2,3-d]pyrimidin-4-yl)sulfanyl]-N-(3-methoxyphenyl)acetamide
PubChem CID2135143
Molecular FormulaC26H20ClN3O3S
Molecular Weight489.98 g/mol
Exact Mass489.09
IUPAC Name2-[(7-chloro-2-phenyl-5H-chromeno[2,3-d]pyrimidin-4-yl)sulfanyl]-N-(3-methoxyphenyl)acetamide
SMILESCOc1cccc(NC(=O)CSc2nc(-c3ccccc3)nc3c2Cc2cc(Cl)ccc2O3)c1
InChIInChI=1S/C26H20ClN3O3S/c1-32-20-9-5-8-19(14-20)28-23(31)15-34-26-21-13-17-12-18(27)10-11-22(17)33-25(21)29-24(30-26)16-6-3-2-4-7-16/h2-12,14H,13,15H2,1H3,(H,28,31)
InChIKeyFUMYUWKDUPXRBT-UHFFFAOYSA-N
XLogP6.23
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.98
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(7-chloro-2-phenyl-5H-chromeno[2,3-d]pyrimidin-4-yl)sulfanyl]-N-(3-methoxyphenyl)acetamide?
The IUPAC name of 2-[(7-chloro-2-phenyl-5H-chromeno[2,3-d]pyrimidin-4-yl)sulfanyl]-N-(3-methoxyphenyl)acetamide (CID 2135143) is 2-[(7-chloro-2-phenyl-5H-chromeno[2,3-d]pyrimidin-4-yl)sulfanyl]-N-(3-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[(7-chloro-2-phenyl-5H-chromeno[2,3-d]pyrimidin-4-yl)sulfanyl]-N-(3-methoxyphenyl)acetamide?
The canonical SMILES for 2-[(7-chloro-2-phenyl-5H-chromeno[2,3-d]pyrimidin-4-yl)sulfanyl]-N-(3-methoxyphenyl)acetamide is COc1cccc(NC(=O)CSc2nc(-c3ccccc3)nc3c2Cc2cc(Cl)ccc2O3)c1.
What is the InChIKey of 2-[(7-chloro-2-phenyl-5H-chromeno[2,3-d]pyrimidin-4-yl)sulfanyl]-N-(3-methoxyphenyl)acetamide?
The InChIKey is FUMYUWKDUPXRBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClN3O3S/c1-32-20-9-5-8-19(14-20)28-23(31)15-34-26-21-13-17-12-18(27)10-11-22(17)33-25(21)29-24(30-26)16-6-3-2-4-7-16/h2-12,14H,13,15H2,1H3,(H,28,31).
What are the key properties of 2-[(7-chloro-2-phenyl-5H-chromeno[2,3-d]pyrimidin-4-yl)sulfanyl]-N-(3-methoxyphenyl)acetamide?
2-[(7-chloro-2-phenyl-5H-chromeno[2,3-d]pyrimidin-4-yl)sulfanyl]-N-(3-methoxyphenyl)acetamide has a molecular weight of 489.98 g/mol, XLogP of 6.23, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7-chloro-2-phenyl-5H-chromeno[2,3-d]pyrimidin-4-yl)sulfanyl]-N-(3-methoxyphenyl)acetamide is sourced from PubChem (CID 2135143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).