2-[5-(4-bromophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-N-cyclopentylacetamide

C19H18BrN3OS2 — CID 40903594

IUPAC2-[5-(4-bromophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-N-cyclopentylacetamide
SMILESO=C(CSc1ncnc2scc(-c3ccc(Br)cc3)c12)NC1CCCC1
InChIInChI=1S/C19H18BrN3OS2/c20-13-7-5-12(6-8-13)15-9-25-18-17(15)19(22-11-21-18)26-10-16(24)23-14-3-1-2-4-14/h5-9,11,14H,1-4,10H2,(H,23,24)
InChIKeyYIKWBGUUDCYRRW-UHFFFAOYSA-N
MW448.41 g/mol
LogP5.27
Rot. Bonds5

About 2-[5-(4-bromophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-N-cyclopentylacetamide

2-[5-(4-bromophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-N-cyclopentylacetamide (PubChem CID 40903594) has the molecular formula C19H18BrN3OS2 and a molecular weight of 448.41 g/mol. Its IUPAC name is 2-[5-(4-bromophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-N-cyclopentylacetamide.

Molecular Properties

Compound Name2-[5-(4-bromophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-N-cyclopentylacetamide
PubChem CID40903594
Molecular FormulaC19H18BrN3OS2
Molecular Weight448.41 g/mol
Exact Mass447.01
IUPAC Name2-[5-(4-bromophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-N-cyclopentylacetamide
SMILESO=C(CSc1ncnc2scc(-c3ccc(Br)cc3)c12)NC1CCCC1
InChIInChI=1S/C19H18BrN3OS2/c20-13-7-5-12(6-8-13)15-9-25-18-17(15)19(22-11-21-18)26-10-16(24)23-14-3-1-2-4-14/h5-9,11,14H,1-4,10H2,(H,23,24)
InChIKeyYIKWBGUUDCYRRW-UHFFFAOYSA-N
XLogP5.27
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.41
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-cyclopentyl-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
CID 1154282
2-[5-(4-bromophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-1-(4-methylpiperidin-1-yl)ethanone
CID 1191746
3-[5-(4-bromophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylpropanoate
CID 3595661
2-[5-(4-bromophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-cyclohexylacetamide
CID 40823932
N-(2-cyclopentylpyrazol-3-yl)-2-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetamide
CID 16544717
2-[5-(4-bromophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-cyclopropylacetamide
CID 9354159
2-[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 1281723
N-(3-methylbutan-2-yl)-2-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetamide
CID 112785054
2-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetamide
CID 725229
2-[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-N-phenylacetamide
CID 1075053
2-[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-1-pyrrolidin-1-ylethanone
CID 1176298
2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-(propan-2-ylcarbamoyl)acetamide
CID 4791260

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-bromophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-N-cyclopentylacetamide?
The IUPAC name of 2-[5-(4-bromophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-N-cyclopentylacetamide (CID 40903594) is 2-[5-(4-bromophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-N-cyclopentylacetamide.
What is the SMILES notation for 2-[5-(4-bromophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-N-cyclopentylacetamide?
The canonical SMILES for 2-[5-(4-bromophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-N-cyclopentylacetamide is O=C(CSc1ncnc2scc(-c3ccc(Br)cc3)c12)NC1CCCC1.
What is the InChIKey of 2-[5-(4-bromophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-N-cyclopentylacetamide?
The InChIKey is YIKWBGUUDCYRRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrN3OS2/c20-13-7-5-12(6-8-13)15-9-25-18-17(15)19(22-11-21-18)26-10-16(24)23-14-3-1-2-4-14/h5-9,11,14H,1-4,10H2,(H,23,24).
What are the key properties of 2-[5-(4-bromophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-N-cyclopentylacetamide?
2-[5-(4-bromophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-N-cyclopentylacetamide has a molecular weight of 448.41 g/mol, XLogP of 5.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-bromophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-N-cyclopentylacetamide is sourced from PubChem (CID 40903594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).