N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(5,6-dimethyl-2,4-dioxo-3-phenylthieno[2,3-d]pyrimidin-1-yl)acetamide

C26H27N3O5S — CID 15989050

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-2-(5,6-dimethyl-2,4-dioxo-3-phenylthieno[2,3-d]pyrimidin-1-yl)acetamide
SMILESCOc1ccc(CCNC(=O)Cn2c(=O)n(-c3ccccc3)c(=O)c3c(C)c(C)sc32)cc1OC
InChIInChI=1S/C26H27N3O5S/c1-16-17(2)35-25-23(16)24(31)29(19-8-6-5-7-9-19)26(32)28(25)15-22(30)27-13-12-18-10-11-20(33-3)21(14-18)34-4/h5-11,14H,12-13,15H2,1-4H3,(H,27,30)
InChIKeyYCHAWQOCXUYRHP-UHFFFAOYSA-N
MW493.59 g/mol
LogP3.21
Rot. Bonds8

About N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(5,6-dimethyl-2,4-dioxo-3-phenylthieno[2,3-d]pyrimidin-1-yl)acetamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(5,6-dimethyl-2,4-dioxo-3-phenylthieno[2,3-d]pyrimidin-1-yl)acetamide (PubChem CID 15989050) has the molecular formula C26H27N3O5S and a molecular weight of 493.59 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(5,6-dimethyl-2,4-dioxo-3-phenylthieno[2,3-d]pyrimidin-1-yl)acetamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-(5,6-dimethyl-2,4-dioxo-3-phenylthieno[2,3-d]pyrimidin-1-yl)acetamide
PubChem CID15989050
Molecular FormulaC26H27N3O5S
Molecular Weight493.59 g/mol
Exact Mass493.17
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-(5,6-dimethyl-2,4-dioxo-3-phenylthieno[2,3-d]pyrimidin-1-yl)acetamide
SMILESCOc1ccc(CCNC(=O)Cn2c(=O)n(-c3ccccc3)c(=O)c3c(C)c(C)sc32)cc1OC
InChIInChI=1S/C26H27N3O5S/c1-16-17(2)35-25-23(16)24(31)29(19-8-6-5-7-9-19)26(32)28(25)15-22(30)27-13-12-18-10-11-20(33-3)21(14-18)34-4/h5-11,14H,12-13,15H2,1-4H3,(H,27,30)
InChIKeyYCHAWQOCXUYRHP-UHFFFAOYSA-N
XLogP3.21
TPSA91.56 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.59
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(5,6-dimethyl-2,4-dioxo-3-phenylthieno[2,3-d]pyrimidin-1-yl)acetamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(5,6-dimethyl-2,4-dioxo-3-phenylthieno[2,3-d]pyrimidin-1-yl)acetamide (CID 15989050) is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(5,6-dimethyl-2,4-dioxo-3-phenylthieno[2,3-d]pyrimidin-1-yl)acetamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(5,6-dimethyl-2,4-dioxo-3-phenylthieno[2,3-d]pyrimidin-1-yl)acetamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(5,6-dimethyl-2,4-dioxo-3-phenylthieno[2,3-d]pyrimidin-1-yl)acetamide is COc1ccc(CCNC(=O)Cn2c(=O)n(-c3ccccc3)c(=O)c3c(C)c(C)sc32)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(5,6-dimethyl-2,4-dioxo-3-phenylthieno[2,3-d]pyrimidin-1-yl)acetamide?
The InChIKey is YCHAWQOCXUYRHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O5S/c1-16-17(2)35-25-23(16)24(31)29(19-8-6-5-7-9-19)26(32)28(25)15-22(30)27-13-12-18-10-11-20(33-3)21(14-18)34-4/h5-11,14H,12-13,15H2,1-4H3,(H,27,30).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(5,6-dimethyl-2,4-dioxo-3-phenylthieno[2,3-d]pyrimidin-1-yl)acetamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(5,6-dimethyl-2,4-dioxo-3-phenylthieno[2,3-d]pyrimidin-1-yl)acetamide has a molecular weight of 493.59 g/mol, XLogP of 3.21, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(5,6-dimethyl-2,4-dioxo-3-phenylthieno[2,3-d]pyrimidin-1-yl)acetamide is sourced from PubChem (CID 15989050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).