4-[2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]-N-(2-phenylethyl)butanamide

C26H24BrN3O3S2 — CID 3483890

IUPAC4-[2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]-N-(2-phenylethyl)butanamide
SMILESO=C(CCCn1c(SCC(=O)c2ccc(Br)cc2)nc2ccsc2c1=O)NCCc1ccccc1
InChIInChI=1S/C26H24BrN3O3S2/c27-20-10-8-19(9-11-20)22(31)17-35-26-29-21-13-16-34-24(21)25(33)30(26)15-4-7-23(32)28-14-12-18-5-2-1-3-6-18/h1-3,5-6,8-11,13,16H,4,7,12,14-15,17H2,(H,28,32)
InChIKeyKSKWLLMACWRELK-UHFFFAOYSA-N
MW570.53 g/mol
LogP5.33
Rot. Bonds11

About 4-[2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]-N-(2-phenylethyl)butanamide

4-[2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]-N-(2-phenylethyl)butanamide (PubChem CID 3483890) has the molecular formula C26H24BrN3O3S2 and a molecular weight of 570.53 g/mol. Its IUPAC name is 4-[2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]-N-(2-phenylethyl)butanamide.

Molecular Properties

Compound Name4-[2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]-N-(2-phenylethyl)butanamide
PubChem CID3483890
Molecular FormulaC26H24BrN3O3S2
Molecular Weight570.53 g/mol
Exact Mass569.04
IUPAC Name4-[2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]-N-(2-phenylethyl)butanamide
SMILESO=C(CCCn1c(SCC(=O)c2ccc(Br)cc2)nc2ccsc2c1=O)NCCc1ccccc1
InChIInChI=1S/C26H24BrN3O3S2/c27-20-10-8-19(9-11-20)22(31)17-35-26-29-21-13-16-34-24(21)25(33)30(26)15-4-7-23(32)28-14-12-18-5-2-1-3-6-18/h1-3,5-6,8-11,13,16H,4,7,12,14-15,17H2,(H,28,32)
InChIKeyKSKWLLMACWRELK-UHFFFAOYSA-N
XLogP5.33
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.53
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]-N-(2-phenylethyl)butanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-[2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]-N-(2-phenylethyl)hexanamide
CID 22589887
2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-3-methylthieno[3,2-d]pyrimidin-4-one
CID 33336404
4-[2-[(2-cyanophenyl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]-N-[2-(4-sulfamoylphenyl)ethyl]butanamide
CID 4591672
2-[3-[(2-fluorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-(2-phenylethyl)acetamide
CID 71825285
4-[2-[(4-methylphenyl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]-N-[2-(4-sulfamoylphenyl)ethyl]butanamide
CID 4591671
4-[2-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]-N-[2-(4-sulfamoylphenyl)ethyl]butanamide
CID 46370605
2-[3-(4-fluorophenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-(2-phenylethyl)acetamide
CID 4124964
4-[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]-N-[2-(4-sulfamoylphenyl)ethyl]butanamide
CID 4194538
6-[2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]hexanamide
CID 92907177
2-[2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]acetic acid
CID 3566812
2-[3-(3-methylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-(2-phenylethyl)acetamide
CID 71825269
2-[3-(2-hydroxyethyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-phenylacetamide
CID 18592689

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]-N-(2-phenylethyl)butanamide?
The IUPAC name of 4-[2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]-N-(2-phenylethyl)butanamide (CID 3483890) is 4-[2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]-N-(2-phenylethyl)butanamide.
What is the SMILES notation for 4-[2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]-N-(2-phenylethyl)butanamide?
The canonical SMILES for 4-[2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]-N-(2-phenylethyl)butanamide is O=C(CCCn1c(SCC(=O)c2ccc(Br)cc2)nc2ccsc2c1=O)NCCc1ccccc1.
What is the InChIKey of 4-[2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]-N-(2-phenylethyl)butanamide?
The InChIKey is KSKWLLMACWRELK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24BrN3O3S2/c27-20-10-8-19(9-11-20)22(31)17-35-26-29-21-13-16-34-24(21)25(33)30(26)15-4-7-23(32)28-14-12-18-5-2-1-3-6-18/h1-3,5-6,8-11,13,16H,4,7,12,14-15,17H2,(H,28,32).
What are the key properties of 4-[2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]-N-(2-phenylethyl)butanamide?
4-[2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]-N-(2-phenylethyl)butanamide has a molecular weight of 570.53 g/mol, XLogP of 5.33, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]-N-(2-phenylethyl)butanamide is sourced from PubChem (CID 3483890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).