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

C28H25N3O3S — CID 2137354

IUPAC2-[[2-(4-methoxyphenyl)-7-methyl-5H-chromeno[2,3-d]pyrimidin-4-yl]sulfanyl]-N-methyl-N-phenylacetamide
SMILESCOc1ccc(-c2nc3c(c(SCC(=O)N(C)c4ccccc4)n2)Cc2cc(C)ccc2O3)cc1
InChIInChI=1S/C28H25N3O3S/c1-18-9-14-24-20(15-18)16-23-27(34-24)29-26(19-10-12-22(33-3)13-11-19)30-28(23)35-17-25(32)31(2)21-7-5-4-6-8-21/h4-15H,16-17H2,1-3H3
InChIKeyBHLPLLUOVITDEP-UHFFFAOYSA-N
MW483.59 g/mol
LogP5.91
Rot. Bonds6

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

2-[[2-(4-methoxyphenyl)-7-methyl-5H-chromeno[2,3-d]pyrimidin-4-yl]sulfanyl]-N-methyl-N-phenylacetamide (PubChem CID 2137354) has the molecular formula C28H25N3O3S and a molecular weight of 483.59 g/mol. Its IUPAC name is 2-[[2-(4-methoxyphenyl)-7-methyl-5H-chromeno[2,3-d]pyrimidin-4-yl]sulfanyl]-N-methyl-N-phenylacetamide.

Molecular Properties

Compound Name2-[[2-(4-methoxyphenyl)-7-methyl-5H-chromeno[2,3-d]pyrimidin-4-yl]sulfanyl]-N-methyl-N-phenylacetamide
PubChem CID2137354
Molecular FormulaC28H25N3O3S
Molecular Weight483.59 g/mol
Exact Mass483.16
IUPAC Name2-[[2-(4-methoxyphenyl)-7-methyl-5H-chromeno[2,3-d]pyrimidin-4-yl]sulfanyl]-N-methyl-N-phenylacetamide
SMILESCOc1ccc(-c2nc3c(c(SCC(=O)N(C)c4ccccc4)n2)Cc2cc(C)ccc2O3)cc1
InChIInChI=1S/C28H25N3O3S/c1-18-9-14-24-20(15-18)16-23-27(34-24)29-26(19-10-12-22(33-3)13-11-19)30-28(23)35-17-25(32)31(2)21-7-5-4-6-8-21/h4-15H,16-17H2,1-3H3
InChIKeyBHLPLLUOVITDEP-UHFFFAOYSA-N
XLogP5.91
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.59
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-methoxyphenyl)-7-methyl-5H-chromeno[2,3-d]pyrimidin-4-yl]sulfanyl]-N-methyl-N-phenylacetamide?
The IUPAC name of 2-[[2-(4-methoxyphenyl)-7-methyl-5H-chromeno[2,3-d]pyrimidin-4-yl]sulfanyl]-N-methyl-N-phenylacetamide (CID 2137354) is 2-[[2-(4-methoxyphenyl)-7-methyl-5H-chromeno[2,3-d]pyrimidin-4-yl]sulfanyl]-N-methyl-N-phenylacetamide.
What is the SMILES notation for 2-[[2-(4-methoxyphenyl)-7-methyl-5H-chromeno[2,3-d]pyrimidin-4-yl]sulfanyl]-N-methyl-N-phenylacetamide?
The canonical SMILES for 2-[[2-(4-methoxyphenyl)-7-methyl-5H-chromeno[2,3-d]pyrimidin-4-yl]sulfanyl]-N-methyl-N-phenylacetamide is COc1ccc(-c2nc3c(c(SCC(=O)N(C)c4ccccc4)n2)Cc2cc(C)ccc2O3)cc1.
What is the InChIKey of 2-[[2-(4-methoxyphenyl)-7-methyl-5H-chromeno[2,3-d]pyrimidin-4-yl]sulfanyl]-N-methyl-N-phenylacetamide?
The InChIKey is BHLPLLUOVITDEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N3O3S/c1-18-9-14-24-20(15-18)16-23-27(34-24)29-26(19-10-12-22(33-3)13-11-19)30-28(23)35-17-25(32)31(2)21-7-5-4-6-8-21/h4-15H,16-17H2,1-3H3.
What are the key properties of 2-[[2-(4-methoxyphenyl)-7-methyl-5H-chromeno[2,3-d]pyrimidin-4-yl]sulfanyl]-N-methyl-N-phenylacetamide?
2-[[2-(4-methoxyphenyl)-7-methyl-5H-chromeno[2,3-d]pyrimidin-4-yl]sulfanyl]-N-methyl-N-phenylacetamide has a molecular weight of 483.59 g/mol, XLogP of 5.91, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-methoxyphenyl)-7-methyl-5H-chromeno[2,3-d]pyrimidin-4-yl]sulfanyl]-N-methyl-N-phenylacetamide is sourced from PubChem (CID 2137354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).