N-[3-(3-benzyl-6-bromo-4-oxothieno[2,3-d]pyrimidin-2-yl)propyl]-4-bromo-N-[2-(dimethylamino)ethyl]benzamide

C27H28Br2N4O2S — CID 69330351

IUPACN-[3-(3-benzyl-6-bromo-4-oxothieno[2,3-d]pyrimidin-2-yl)propyl]-4-bromo-N-[2-(dimethylamino)ethyl]benzamide
SMILESCN(C)CCN(CCCc1nc2sc(Br)cc2c(=O)n1Cc1ccccc1)C(=O)c1ccc(Br)cc1
InChIInChI=1S/C27H28Br2N4O2S/c1-31(2)15-16-32(26(34)20-10-12-21(28)13-11-20)14-6-9-24-30-25-22(17-23(29)36-25)27(35)33(24)18-19-7-4-3-5-8-19/h3-5,7-8,10-13,17H,6,9,14-16,18H2,1-2H3
InChIKeyGLZRSYMWULNJFB-UHFFFAOYSA-N
MW632.42 g/mol
LogP5.67
Rot. Bonds10

About N-[3-(3-benzyl-6-bromo-4-oxothieno[2,3-d]pyrimidin-2-yl)propyl]-4-bromo-N-[2-(dimethylamino)ethyl]benzamide

N-[3-(3-benzyl-6-bromo-4-oxothieno[2,3-d]pyrimidin-2-yl)propyl]-4-bromo-N-[2-(dimethylamino)ethyl]benzamide (PubChem CID 69330351) has the molecular formula C27H28Br2N4O2S and a molecular weight of 632.42 g/mol. Its IUPAC name is N-[3-(3-benzyl-6-bromo-4-oxothieno[2,3-d]pyrimidin-2-yl)propyl]-4-bromo-N-[2-(dimethylamino)ethyl]benzamide.

Molecular Properties

Compound NameN-[3-(3-benzyl-6-bromo-4-oxothieno[2,3-d]pyrimidin-2-yl)propyl]-4-bromo-N-[2-(dimethylamino)ethyl]benzamide
PubChem CID69330351
Molecular FormulaC27H28Br2N4O2S
Molecular Weight632.42 g/mol
Exact Mass630.03
IUPAC NameN-[3-(3-benzyl-6-bromo-4-oxothieno[2,3-d]pyrimidin-2-yl)propyl]-4-bromo-N-[2-(dimethylamino)ethyl]benzamide
SMILESCN(C)CCN(CCCc1nc2sc(Br)cc2c(=O)n1Cc1ccccc1)C(=O)c1ccc(Br)cc1
InChIInChI=1S/C27H28Br2N4O2S/c1-31(2)15-16-32(26(34)20-10-12-21(28)13-11-20)14-6-9-24-30-25-22(17-23(29)36-25)27(35)33(24)18-19-7-4-3-5-8-19/h3-5,7-8,10-13,17H,6,9,14-16,18H2,1-2H3
InChIKeyGLZRSYMWULNJFB-UHFFFAOYSA-N
XLogP5.67
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.42
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-(3-benzyl-6-bromo-4-oxothieno[2,3-d]pyrimidin-2-yl)propyl]-4-bromo-N-[2-(dimethylamino)ethyl]benzamide?
The IUPAC name of N-[3-(3-benzyl-6-bromo-4-oxothieno[2,3-d]pyrimidin-2-yl)propyl]-4-bromo-N-[2-(dimethylamino)ethyl]benzamide (CID 69330351) is N-[3-(3-benzyl-6-bromo-4-oxothieno[2,3-d]pyrimidin-2-yl)propyl]-4-bromo-N-[2-(dimethylamino)ethyl]benzamide.
What is the SMILES notation for N-[3-(3-benzyl-6-bromo-4-oxothieno[2,3-d]pyrimidin-2-yl)propyl]-4-bromo-N-[2-(dimethylamino)ethyl]benzamide?
The canonical SMILES for N-[3-(3-benzyl-6-bromo-4-oxothieno[2,3-d]pyrimidin-2-yl)propyl]-4-bromo-N-[2-(dimethylamino)ethyl]benzamide is CN(C)CCN(CCCc1nc2sc(Br)cc2c(=O)n1Cc1ccccc1)C(=O)c1ccc(Br)cc1.
What is the InChIKey of N-[3-(3-benzyl-6-bromo-4-oxothieno[2,3-d]pyrimidin-2-yl)propyl]-4-bromo-N-[2-(dimethylamino)ethyl]benzamide?
The InChIKey is GLZRSYMWULNJFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28Br2N4O2S/c1-31(2)15-16-32(26(34)20-10-12-21(28)13-11-20)14-6-9-24-30-25-22(17-23(29)36-25)27(35)33(24)18-19-7-4-3-5-8-19/h3-5,7-8,10-13,17H,6,9,14-16,18H2,1-2H3.
What are the key properties of N-[3-(3-benzyl-6-bromo-4-oxothieno[2,3-d]pyrimidin-2-yl)propyl]-4-bromo-N-[2-(dimethylamino)ethyl]benzamide?
N-[3-(3-benzyl-6-bromo-4-oxothieno[2,3-d]pyrimidin-2-yl)propyl]-4-bromo-N-[2-(dimethylamino)ethyl]benzamide has a molecular weight of 632.42 g/mol, XLogP of 5.67, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-benzyl-6-bromo-4-oxothieno[2,3-d]pyrimidin-2-yl)propyl]-4-bromo-N-[2-(dimethylamino)ethyl]benzamide is sourced from PubChem (CID 69330351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).