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

C26H20ClN3O2S — CID 2135144

IUPAC2-[(7-chloro-2-phenyl-5H-chromeno[2,3-d]pyrimidin-4-yl)sulfanyl]-N-methyl-N-phenylacetamide
SMILESCN(C(=O)CSc1nc(-c2ccccc2)nc2c1Cc1cc(Cl)ccc1O2)c1ccccc1
InChIInChI=1S/C26H20ClN3O2S/c1-30(20-10-6-3-7-11-20)23(31)16-33-26-21-15-18-14-19(27)12-13-22(18)32-25(21)28-24(29-26)17-8-4-2-5-9-17/h2-14H,15-16H2,1H3
InChIKeyKHBDUWXSIBSWIB-UHFFFAOYSA-N
MW473.99 g/mol
LogP6.25
Rot. Bonds5

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

2-[(7-chloro-2-phenyl-5H-chromeno[2,3-d]pyrimidin-4-yl)sulfanyl]-N-methyl-N-phenylacetamide (PubChem CID 2135144) has the molecular formula C26H20ClN3O2S and a molecular weight of 473.99 g/mol. Its IUPAC name is 2-[(7-chloro-2-phenyl-5H-chromeno[2,3-d]pyrimidin-4-yl)sulfanyl]-N-methyl-N-phenylacetamide.

Molecular Properties

Compound Name2-[(7-chloro-2-phenyl-5H-chromeno[2,3-d]pyrimidin-4-yl)sulfanyl]-N-methyl-N-phenylacetamide
PubChem CID2135144
Molecular FormulaC26H20ClN3O2S
Molecular Weight473.99 g/mol
Exact Mass473.10
IUPAC Name2-[(7-chloro-2-phenyl-5H-chromeno[2,3-d]pyrimidin-4-yl)sulfanyl]-N-methyl-N-phenylacetamide
SMILESCN(C(=O)CSc1nc(-c2ccccc2)nc2c1Cc1cc(Cl)ccc1O2)c1ccccc1
InChIInChI=1S/C26H20ClN3O2S/c1-30(20-10-6-3-7-11-20)23(31)16-33-26-21-15-18-14-19(27)12-13-22(18)32-25(21)28-24(29-26)17-8-4-2-5-9-17/h2-14H,15-16H2,1H3
InChIKeyKHBDUWXSIBSWIB-UHFFFAOYSA-N
XLogP6.25
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.99
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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-methyl-N-phenylacetamide?
The IUPAC name of 2-[(7-chloro-2-phenyl-5H-chromeno[2,3-d]pyrimidin-4-yl)sulfanyl]-N-methyl-N-phenylacetamide (CID 2135144) is 2-[(7-chloro-2-phenyl-5H-chromeno[2,3-d]pyrimidin-4-yl)sulfanyl]-N-methyl-N-phenylacetamide.
What is the SMILES notation for 2-[(7-chloro-2-phenyl-5H-chromeno[2,3-d]pyrimidin-4-yl)sulfanyl]-N-methyl-N-phenylacetamide?
The canonical SMILES for 2-[(7-chloro-2-phenyl-5H-chromeno[2,3-d]pyrimidin-4-yl)sulfanyl]-N-methyl-N-phenylacetamide is CN(C(=O)CSc1nc(-c2ccccc2)nc2c1Cc1cc(Cl)ccc1O2)c1ccccc1.
What is the InChIKey of 2-[(7-chloro-2-phenyl-5H-chromeno[2,3-d]pyrimidin-4-yl)sulfanyl]-N-methyl-N-phenylacetamide?
The InChIKey is KHBDUWXSIBSWIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClN3O2S/c1-30(20-10-6-3-7-11-20)23(31)16-33-26-21-15-18-14-19(27)12-13-22(18)32-25(21)28-24(29-26)17-8-4-2-5-9-17/h2-14H,15-16H2,1H3.
What are the key properties of 2-[(7-chloro-2-phenyl-5H-chromeno[2,3-d]pyrimidin-4-yl)sulfanyl]-N-methyl-N-phenylacetamide?
2-[(7-chloro-2-phenyl-5H-chromeno[2,3-d]pyrimidin-4-yl)sulfanyl]-N-methyl-N-phenylacetamide has a molecular weight of 473.99 g/mol, XLogP of 6.25, 5 rotatable bonds, 0 hydrogen bond donors, and 5 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-methyl-N-phenylacetamide is sourced from PubChem (CID 2135144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).