1-benzyl-5-[[benzyl(methyl)amino]methyl]-3-methyl-6-phenylthieno[2,3-d]pyrimidine-2,4-dione;ethane

C33H39N3O2S — CID 90892373

IUPAC1-benzyl-5-[[benzyl(methyl)amino]methyl]-3-methyl-6-phenylthieno[2,3-d]pyrimidine-2,4-dione;ethane
SMILESCC.CC.CN(Cc1ccccc1)Cc1c(-c2ccccc2)sc2c1c(=O)n(C)c(=O)n2Cc1ccccc1
InChIInChI=1S/C29H27N3O2S.2C2H6/c1-30(18-21-12-6-3-7-13-21)20-24-25-27(33)31(2)29(34)32(19-22-14-8-4-9-15-22)28(25)35-26(24)23-16-10-5-11-17-23;2*1-2/h3-17H,18-20H2,1-2H3;2*1-2H3
InChIKeyPFYZWZWIQVXYLB-UHFFFAOYSA-N
MW541.76 g/mol
LogP7.16
Rot. Bonds7

About 1-benzyl-5-[[benzyl(methyl)amino]methyl]-3-methyl-6-phenylthieno[2,3-d]pyrimidine-2,4-dione;ethane

1-benzyl-5-[[benzyl(methyl)amino]methyl]-3-methyl-6-phenylthieno[2,3-d]pyrimidine-2,4-dione;ethane (PubChem CID 90892373) has the molecular formula C33H39N3O2S and a molecular weight of 541.76 g/mol. Its IUPAC name is 1-benzyl-5-[[benzyl(methyl)amino]methyl]-3-methyl-6-phenylthieno[2,3-d]pyrimidine-2,4-dione;ethane.

Molecular Properties

Compound Name1-benzyl-5-[[benzyl(methyl)amino]methyl]-3-methyl-6-phenylthieno[2,3-d]pyrimidine-2,4-dione;ethane
PubChem CID90892373
Molecular FormulaC33H39N3O2S
Molecular Weight541.76 g/mol
Exact Mass541.28
IUPAC Name1-benzyl-5-[[benzyl(methyl)amino]methyl]-3-methyl-6-phenylthieno[2,3-d]pyrimidine-2,4-dione;ethane
SMILESCC.CC.CN(Cc1ccccc1)Cc1c(-c2ccccc2)sc2c1c(=O)n(C)c(=O)n2Cc1ccccc1
InChIInChI=1S/C29H27N3O2S.2C2H6/c1-30(18-21-12-6-3-7-13-21)20-24-25-27(33)31(2)29(34)32(19-22-14-8-4-9-15-22)28(25)35-26(24)23-16-10-5-11-17-23;2*1-2/h3-17H,18-20H2,1-2H3;2*1-2H3
InChIKeyPFYZWZWIQVXYLB-UHFFFAOYSA-N
XLogP7.16
TPSA47.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.76
LogP ≤ 57.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-[[benzyl(methyl)amino]methyl]-3-methyl-6-phenylthieno[2,3-d]pyrimidine-2,4-dione;ethane?
The IUPAC name of 1-benzyl-5-[[benzyl(methyl)amino]methyl]-3-methyl-6-phenylthieno[2,3-d]pyrimidine-2,4-dione;ethane (CID 90892373) is 1-benzyl-5-[[benzyl(methyl)amino]methyl]-3-methyl-6-phenylthieno[2,3-d]pyrimidine-2,4-dione;ethane.
What is the SMILES notation for 1-benzyl-5-[[benzyl(methyl)amino]methyl]-3-methyl-6-phenylthieno[2,3-d]pyrimidine-2,4-dione;ethane?
The canonical SMILES for 1-benzyl-5-[[benzyl(methyl)amino]methyl]-3-methyl-6-phenylthieno[2,3-d]pyrimidine-2,4-dione;ethane is CC.CC.CN(Cc1ccccc1)Cc1c(-c2ccccc2)sc2c1c(=O)n(C)c(=O)n2Cc1ccccc1.
What is the InChIKey of 1-benzyl-5-[[benzyl(methyl)amino]methyl]-3-methyl-6-phenylthieno[2,3-d]pyrimidine-2,4-dione;ethane?
The InChIKey is PFYZWZWIQVXYLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N3O2S.2C2H6/c1-30(18-21-12-6-3-7-13-21)20-24-25-27(33)31(2)29(34)32(19-22-14-8-4-9-15-22)28(25)35-26(24)23-16-10-5-11-17-23;2*1-2/h3-17H,18-20H2,1-2H3;2*1-2H3.
What are the key properties of 1-benzyl-5-[[benzyl(methyl)amino]methyl]-3-methyl-6-phenylthieno[2,3-d]pyrimidine-2,4-dione;ethane?
1-benzyl-5-[[benzyl(methyl)amino]methyl]-3-methyl-6-phenylthieno[2,3-d]pyrimidine-2,4-dione;ethane has a molecular weight of 541.76 g/mol, XLogP of 7.16, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-[[benzyl(methyl)amino]methyl]-3-methyl-6-phenylthieno[2,3-d]pyrimidine-2,4-dione;ethane is sourced from PubChem (CID 90892373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).