N-(3,5-dimethoxyphenyl)-2-[[2-(4-methylphenyl)-5H-chromeno[2,3-d]pyrimidin-4-yl]sulfanyl]acetamide

C28H25N3O4S — CID 2136786

IUPACN-(3,5-dimethoxyphenyl)-2-[[2-(4-methylphenyl)-5H-chromeno[2,3-d]pyrimidin-4-yl]sulfanyl]acetamide
SMILESCOc1cc(NC(=O)CSc2nc(-c3ccc(C)cc3)nc3c2Cc2ccccc2O3)cc(OC)c1
InChIInChI=1S/C28H25N3O4S/c1-17-8-10-18(11-9-17)26-30-27-23(12-19-6-4-5-7-24(19)35-27)28(31-26)36-16-25(32)29-20-13-21(33-2)15-22(14-20)34-3/h4-11,13-15H,12,16H2,1-3H3,(H,29,32)
InChIKeyHGTAWCINDAUUMF-UHFFFAOYSA-N
MW499.59 g/mol
LogP5.90
Rot. Bonds7

About N-(3,5-dimethoxyphenyl)-2-[[2-(4-methylphenyl)-5H-chromeno[2,3-d]pyrimidin-4-yl]sulfanyl]acetamide

N-(3,5-dimethoxyphenyl)-2-[[2-(4-methylphenyl)-5H-chromeno[2,3-d]pyrimidin-4-yl]sulfanyl]acetamide (PubChem CID 2136786) has the molecular formula C28H25N3O4S and a molecular weight of 499.59 g/mol. Its IUPAC name is N-(3,5-dimethoxyphenyl)-2-[[2-(4-methylphenyl)-5H-chromeno[2,3-d]pyrimidin-4-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3,5-dimethoxyphenyl)-2-[[2-(4-methylphenyl)-5H-chromeno[2,3-d]pyrimidin-4-yl]sulfanyl]acetamide
PubChem CID2136786
Molecular FormulaC28H25N3O4S
Molecular Weight499.59 g/mol
Exact Mass499.16
IUPAC NameN-(3,5-dimethoxyphenyl)-2-[[2-(4-methylphenyl)-5H-chromeno[2,3-d]pyrimidin-4-yl]sulfanyl]acetamide
SMILESCOc1cc(NC(=O)CSc2nc(-c3ccc(C)cc3)nc3c2Cc2ccccc2O3)cc(OC)c1
InChIInChI=1S/C28H25N3O4S/c1-17-8-10-18(11-9-17)26-30-27-23(12-19-6-4-5-7-24(19)35-27)28(31-26)36-16-25(32)29-20-13-21(33-2)15-22(14-20)34-3/h4-11,13-15H,12,16H2,1-3H3,(H,29,32)
InChIKeyHGTAWCINDAUUMF-UHFFFAOYSA-N
XLogP5.90
TPSA82.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.59
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethoxyphenyl)-2-[[2-(4-methylphenyl)-5H-chromeno[2,3-d]pyrimidin-4-yl]sulfanyl]acetamide?
The IUPAC name of N-(3,5-dimethoxyphenyl)-2-[[2-(4-methylphenyl)-5H-chromeno[2,3-d]pyrimidin-4-yl]sulfanyl]acetamide (CID 2136786) is N-(3,5-dimethoxyphenyl)-2-[[2-(4-methylphenyl)-5H-chromeno[2,3-d]pyrimidin-4-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(3,5-dimethoxyphenyl)-2-[[2-(4-methylphenyl)-5H-chromeno[2,3-d]pyrimidin-4-yl]sulfanyl]acetamide?
The canonical SMILES for N-(3,5-dimethoxyphenyl)-2-[[2-(4-methylphenyl)-5H-chromeno[2,3-d]pyrimidin-4-yl]sulfanyl]acetamide is COc1cc(NC(=O)CSc2nc(-c3ccc(C)cc3)nc3c2Cc2ccccc2O3)cc(OC)c1.
What is the InChIKey of N-(3,5-dimethoxyphenyl)-2-[[2-(4-methylphenyl)-5H-chromeno[2,3-d]pyrimidin-4-yl]sulfanyl]acetamide?
The InChIKey is HGTAWCINDAUUMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N3O4S/c1-17-8-10-18(11-9-17)26-30-27-23(12-19-6-4-5-7-24(19)35-27)28(31-26)36-16-25(32)29-20-13-21(33-2)15-22(14-20)34-3/h4-11,13-15H,12,16H2,1-3H3,(H,29,32).
What are the key properties of N-(3,5-dimethoxyphenyl)-2-[[2-(4-methylphenyl)-5H-chromeno[2,3-d]pyrimidin-4-yl]sulfanyl]acetamide?
N-(3,5-dimethoxyphenyl)-2-[[2-(4-methylphenyl)-5H-chromeno[2,3-d]pyrimidin-4-yl]sulfanyl]acetamide has a molecular weight of 499.59 g/mol, XLogP of 5.90, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dimethoxyphenyl)-2-[[2-(4-methylphenyl)-5H-chromeno[2,3-d]pyrimidin-4-yl]sulfanyl]acetamide is sourced from PubChem (CID 2136786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).