N-(4-ethoxyphenyl)-2-[[2-(3-methoxyphenyl)-7,7-dimethyl-5,8-dihydropyrano[4,3-d]pyrimidin-4-yl]sulfanyl]acetamide

C26H29N3O4S — CID 4912131

IUPACN-(4-ethoxyphenyl)-2-[[2-(3-methoxyphenyl)-7,7-dimethyl-5,8-dihydropyrano[4,3-d]pyrimidin-4-yl]sulfanyl]acetamide
SMILESCCOc1ccc(NC(=O)CSc2nc(-c3cccc(OC)c3)nc3c2COC(C)(C)C3)cc1
InChIInChI=1S/C26H29N3O4S/c1-5-32-19-11-9-18(10-12-19)27-23(30)16-34-25-21-15-33-26(2,3)14-22(21)28-24(29-25)17-7-6-8-20(13-17)31-4/h6-13H,5,14-16H2,1-4H3,(H,27,30)
InChIKeyIATXMUUANBOTHJ-UHFFFAOYSA-N
MW479.60 g/mol
LogP5.13
Rot. Bonds8

About N-(4-ethoxyphenyl)-2-[[2-(3-methoxyphenyl)-7,7-dimethyl-5,8-dihydropyrano[4,3-d]pyrimidin-4-yl]sulfanyl]acetamide

N-(4-ethoxyphenyl)-2-[[2-(3-methoxyphenyl)-7,7-dimethyl-5,8-dihydropyrano[4,3-d]pyrimidin-4-yl]sulfanyl]acetamide (PubChem CID 4912131) has the molecular formula C26H29N3O4S and a molecular weight of 479.60 g/mol. Its IUPAC name is N-(4-ethoxyphenyl)-2-[[2-(3-methoxyphenyl)-7,7-dimethyl-5,8-dihydropyrano[4,3-d]pyrimidin-4-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-ethoxyphenyl)-2-[[2-(3-methoxyphenyl)-7,7-dimethyl-5,8-dihydropyrano[4,3-d]pyrimidin-4-yl]sulfanyl]acetamide
PubChem CID4912131
Molecular FormulaC26H29N3O4S
Molecular Weight479.60 g/mol
Exact Mass479.19
IUPAC NameN-(4-ethoxyphenyl)-2-[[2-(3-methoxyphenyl)-7,7-dimethyl-5,8-dihydropyrano[4,3-d]pyrimidin-4-yl]sulfanyl]acetamide
SMILESCCOc1ccc(NC(=O)CSc2nc(-c3cccc(OC)c3)nc3c2COC(C)(C)C3)cc1
InChIInChI=1S/C26H29N3O4S/c1-5-32-19-11-9-18(10-12-19)27-23(30)16-34-25-21-15-33-26(2,3)14-22(21)28-24(29-25)17-7-6-8-20(13-17)31-4/h6-13H,5,14-16H2,1-4H3,(H,27,30)
InChIKeyIATXMUUANBOTHJ-UHFFFAOYSA-N
XLogP5.13
TPSA82.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.60
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[2-(3-methoxyphenyl)-7,7-dimethyl-5,8-dihydropyrano[4,3-d]pyrimidin-4-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 4907783
2-[[7,7-dimethyl-2-(4-methylphenyl)-5,8-dihydropyrano[4,3-d]pyrimidin-4-yl]sulfanyl]-N-phenylacetamide
CID 4870648
2-[(7,7-dimethyl-2-phenyl-5,8-dihydropyrano[4,3-d]pyrimidin-4-yl)sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 1251131
2-(3-methoxyphenyl)-7,7-dimethyl-4-methylsulfanyl-5,8-dihydropyrano[4,3-d]pyrimidine
CID 4903472
N-benzyl-2-[[2-(4-methoxyphenyl)-7,7-dimethyl-5,8-dihydropyrano[4,3-d]pyrimidin-4-yl]sulfanyl]acetamide
CID 4975180
N-benzhydryl-2-[(7,7-dimethyl-2-phenyl-5,8-dihydropyrano[4,3-d]pyrimidin-4-yl)sulfanyl]acetamide
CID 4518513
N-(4-ethoxyphenyl)-2-[5-(3-methoxyphenyl)tetrazol-2-yl]acetamide
CID 3184375
pentyl 2-[(7,7-dimethyl-2-phenyl-5,8-dihydropyrano[4,3-d]pyrimidin-4-yl)sulfanyl]acetate
CID 4905660
2-[(12,12-dimethyl-5-propan-2-ylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 2022005
2-[(5-cyano-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 20895497
4-butylsulfanyl-7,7-dimethyl-2-(3-methylphenyl)-5,8-dihydropyrano[4,3-d]pyrimidine
CID 4871382
2-(8-ethyl-2-phenylquinazolin-4-yl)sulfanyl-N-(4-methoxyphenyl)acetamide
CID 994841

Frequently Asked Questions

What is the IUPAC name of N-(4-ethoxyphenyl)-2-[[2-(3-methoxyphenyl)-7,7-dimethyl-5,8-dihydropyrano[4,3-d]pyrimidin-4-yl]sulfanyl]acetamide?
The IUPAC name of N-(4-ethoxyphenyl)-2-[[2-(3-methoxyphenyl)-7,7-dimethyl-5,8-dihydropyrano[4,3-d]pyrimidin-4-yl]sulfanyl]acetamide (CID 4912131) is N-(4-ethoxyphenyl)-2-[[2-(3-methoxyphenyl)-7,7-dimethyl-5,8-dihydropyrano[4,3-d]pyrimidin-4-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(4-ethoxyphenyl)-2-[[2-(3-methoxyphenyl)-7,7-dimethyl-5,8-dihydropyrano[4,3-d]pyrimidin-4-yl]sulfanyl]acetamide?
The canonical SMILES for N-(4-ethoxyphenyl)-2-[[2-(3-methoxyphenyl)-7,7-dimethyl-5,8-dihydropyrano[4,3-d]pyrimidin-4-yl]sulfanyl]acetamide is CCOc1ccc(NC(=O)CSc2nc(-c3cccc(OC)c3)nc3c2COC(C)(C)C3)cc1.
What is the InChIKey of N-(4-ethoxyphenyl)-2-[[2-(3-methoxyphenyl)-7,7-dimethyl-5,8-dihydropyrano[4,3-d]pyrimidin-4-yl]sulfanyl]acetamide?
The InChIKey is IATXMUUANBOTHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O4S/c1-5-32-19-11-9-18(10-12-19)27-23(30)16-34-25-21-15-33-26(2,3)14-22(21)28-24(29-25)17-7-6-8-20(13-17)31-4/h6-13H,5,14-16H2,1-4H3,(H,27,30).
What are the key properties of N-(4-ethoxyphenyl)-2-[[2-(3-methoxyphenyl)-7,7-dimethyl-5,8-dihydropyrano[4,3-d]pyrimidin-4-yl]sulfanyl]acetamide?
N-(4-ethoxyphenyl)-2-[[2-(3-methoxyphenyl)-7,7-dimethyl-5,8-dihydropyrano[4,3-d]pyrimidin-4-yl]sulfanyl]acetamide has a molecular weight of 479.60 g/mol, XLogP of 5.13, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethoxyphenyl)-2-[[2-(3-methoxyphenyl)-7,7-dimethyl-5,8-dihydropyrano[4,3-d]pyrimidin-4-yl]sulfanyl]acetamide is sourced from PubChem (CID 4912131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).