N-benzyl-2-[3-(4-ethoxyphenyl)-5,6-dimethyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]-N-ethylacetamide

C27H29N3O4S — CID 15989009

IUPACN-benzyl-2-[3-(4-ethoxyphenyl)-5,6-dimethyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]-N-ethylacetamide
SMILESCCOc1ccc(-n2c(=O)c3c(C)c(C)sc3n(CC(=O)N(CC)Cc3ccccc3)c2=O)cc1
InChIInChI=1S/C27H29N3O4S/c1-5-28(16-20-10-8-7-9-11-20)23(31)17-29-26-24(18(3)19(4)35-26)25(32)30(27(29)33)21-12-14-22(15-13-21)34-6-2/h7-15H,5-6,16-17H2,1-4H3
InChIKeySZUAEHGRSLZULG-UHFFFAOYSA-N
MW491.61 g/mol
LogP4.28
Rot. Bonds8

About N-benzyl-2-[3-(4-ethoxyphenyl)-5,6-dimethyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]-N-ethylacetamide

N-benzyl-2-[3-(4-ethoxyphenyl)-5,6-dimethyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]-N-ethylacetamide (PubChem CID 15989009) has the molecular formula C27H29N3O4S and a molecular weight of 491.61 g/mol. Its IUPAC name is N-benzyl-2-[3-(4-ethoxyphenyl)-5,6-dimethyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]-N-ethylacetamide.

Molecular Properties

Compound NameN-benzyl-2-[3-(4-ethoxyphenyl)-5,6-dimethyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]-N-ethylacetamide
PubChem CID15989009
Molecular FormulaC27H29N3O4S
Molecular Weight491.61 g/mol
Exact Mass491.19
IUPAC NameN-benzyl-2-[3-(4-ethoxyphenyl)-5,6-dimethyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]-N-ethylacetamide
SMILESCCOc1ccc(-n2c(=O)c3c(C)c(C)sc3n(CC(=O)N(CC)Cc3ccccc3)c2=O)cc1
InChIInChI=1S/C27H29N3O4S/c1-5-28(16-20-10-8-7-9-11-20)23(31)17-29-26-24(18(3)19(4)35-26)25(32)30(27(29)33)21-12-14-22(15-13-21)34-6-2/h7-15H,5-6,16-17H2,1-4H3
InChIKeySZUAEHGRSLZULG-UHFFFAOYSA-N
XLogP4.28
TPSA73.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.61
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[3-(4-ethoxyphenyl)-5,6-dimethyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]-N-ethylacetamide?
The IUPAC name of N-benzyl-2-[3-(4-ethoxyphenyl)-5,6-dimethyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]-N-ethylacetamide (CID 15989009) is N-benzyl-2-[3-(4-ethoxyphenyl)-5,6-dimethyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]-N-ethylacetamide.
What is the SMILES notation for N-benzyl-2-[3-(4-ethoxyphenyl)-5,6-dimethyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]-N-ethylacetamide?
The canonical SMILES for N-benzyl-2-[3-(4-ethoxyphenyl)-5,6-dimethyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]-N-ethylacetamide is CCOc1ccc(-n2c(=O)c3c(C)c(C)sc3n(CC(=O)N(CC)Cc3ccccc3)c2=O)cc1.
What is the InChIKey of N-benzyl-2-[3-(4-ethoxyphenyl)-5,6-dimethyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]-N-ethylacetamide?
The InChIKey is SZUAEHGRSLZULG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O4S/c1-5-28(16-20-10-8-7-9-11-20)23(31)17-29-26-24(18(3)19(4)35-26)25(32)30(27(29)33)21-12-14-22(15-13-21)34-6-2/h7-15H,5-6,16-17H2,1-4H3.
What are the key properties of N-benzyl-2-[3-(4-ethoxyphenyl)-5,6-dimethyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]-N-ethylacetamide?
N-benzyl-2-[3-(4-ethoxyphenyl)-5,6-dimethyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]-N-ethylacetamide has a molecular weight of 491.61 g/mol, XLogP of 4.28, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[3-(4-ethoxyphenyl)-5,6-dimethyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]-N-ethylacetamide is sourced from PubChem (CID 15989009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).