butan-2-yl 2-[4-oxo-5-(5,6,7,8-tetrahydronaphthalen-2-yl)thieno[2,3-d]pyrimidin-3-yl]acetate

C22H24N2O3S — CID 44636659

IUPACbutan-2-yl 2-[4-oxo-5-(5,6,7,8-tetrahydronaphthalen-2-yl)thieno[2,3-d]pyrimidin-3-yl]acetate
SMILESCCC(C)OC(=O)Cn1cnc2scc(-c3ccc4c(c3)CCCC4)c2c1=O
InChIInChI=1S/C22H24N2O3S/c1-3-14(2)27-19(25)11-24-13-23-21-20(22(24)26)18(12-28-21)17-9-8-15-6-4-5-7-16(15)10-17/h8-10,12-14H,3-7,11H2,1-2H3
InChIKeyUWRWLECVNWALEV-UHFFFAOYSA-N
MW396.51 g/mol
LogP4.35
Rot. Bonds5

About butan-2-yl 2-[4-oxo-5-(5,6,7,8-tetrahydronaphthalen-2-yl)thieno[2,3-d]pyrimidin-3-yl]acetate

butan-2-yl 2-[4-oxo-5-(5,6,7,8-tetrahydronaphthalen-2-yl)thieno[2,3-d]pyrimidin-3-yl]acetate (PubChem CID 44636659) has the molecular formula C22H24N2O3S and a molecular weight of 396.51 g/mol. Its IUPAC name is butan-2-yl 2-[4-oxo-5-(5,6,7,8-tetrahydronaphthalen-2-yl)thieno[2,3-d]pyrimidin-3-yl]acetate.

Molecular Properties

Compound Namebutan-2-yl 2-[4-oxo-5-(5,6,7,8-tetrahydronaphthalen-2-yl)thieno[2,3-d]pyrimidin-3-yl]acetate
PubChem CID44636659
Molecular FormulaC22H24N2O3S
Molecular Weight396.51 g/mol
Exact Mass396.15
IUPAC Namebutan-2-yl 2-[4-oxo-5-(5,6,7,8-tetrahydronaphthalen-2-yl)thieno[2,3-d]pyrimidin-3-yl]acetate
SMILESCCC(C)OC(=O)Cn1cnc2scc(-c3ccc4c(c3)CCCC4)c2c1=O
InChIInChI=1S/C22H24N2O3S/c1-3-14(2)27-19(25)11-24-13-23-21-20(22(24)26)18(12-28-21)17-9-8-15-6-4-5-7-16(15)10-17/h8-10,12-14H,3-7,11H2,1-2H3
InChIKeyUWRWLECVNWALEV-UHFFFAOYSA-N
XLogP4.35
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-butan-2-yl-2-[4-oxo-5-(5,6,7,8-tetrahydronaphthalen-2-yl)thieno[2,3-d]pyrimidin-3-yl]acetamide
CID 23410681
2-[4-oxo-5-(5,6,7,8-tetrahydronaphthalen-2-yl)thieno[2,3-d]pyrimidin-3-yl]-N-(4-propan-2-yloxyphenyl)acetamide
CID 40913592
ethyl 2-[4-oxo-5-(5,6,7,8-tetrahydronaphthalen-2-yl)thieno[2,3-d]pyrimidin-3-yl]propanoate
CID 44636660
N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-[4-oxo-5-(5,6,7,8-tetrahydronaphthalen-2-yl)thieno[2,3-d]pyrimidin-3-yl]acetamide
CID 28528137
2-[4-oxo-5-(5,6,7,8-tetrahydronaphthalen-2-yl)thieno[2,3-d]pyrimidin-3-yl]-N-phenylacetamide
CID 7710267
N-(2-methyl-6-propan-2-ylphenyl)-2-[4-oxo-5-(5,6,7,8-tetrahydronaphthalen-2-yl)thieno[2,3-d]pyrimidin-3-yl]acetamide
CID 23410198
diethyl 3-methyl-5-[[2-[4-oxo-5-(5,6,7,8-tetrahydronaphthalen-2-yl)thieno[2,3-d]pyrimidin-3-yl]acetyl]amino]thiophene-2,4-dicarboxylate
CID 23410405
N-(3,4-dichlorophenyl)-2-[4-oxo-5-(5,6,7,8-tetrahydronaphthalen-2-yl)thieno[2,3-d]pyrimidin-3-yl]acetamide
CID 40873340
propan-2-yl 2-[4-oxo-5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-3-yl]acetate
CID 1404740
cyclopentyl 2-[5-(4-ethoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetate
CID 1404961
butan-2-yl 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetate
CID 47588749
methyl 2-(5-naphthalen-2-yl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetate
CID 1404457

Frequently Asked Questions

What is the IUPAC name of butan-2-yl 2-[4-oxo-5-(5,6,7,8-tetrahydronaphthalen-2-yl)thieno[2,3-d]pyrimidin-3-yl]acetate?
The IUPAC name of butan-2-yl 2-[4-oxo-5-(5,6,7,8-tetrahydronaphthalen-2-yl)thieno[2,3-d]pyrimidin-3-yl]acetate (CID 44636659) is butan-2-yl 2-[4-oxo-5-(5,6,7,8-tetrahydronaphthalen-2-yl)thieno[2,3-d]pyrimidin-3-yl]acetate.
What is the SMILES notation for butan-2-yl 2-[4-oxo-5-(5,6,7,8-tetrahydronaphthalen-2-yl)thieno[2,3-d]pyrimidin-3-yl]acetate?
The canonical SMILES for butan-2-yl 2-[4-oxo-5-(5,6,7,8-tetrahydronaphthalen-2-yl)thieno[2,3-d]pyrimidin-3-yl]acetate is CCC(C)OC(=O)Cn1cnc2scc(-c3ccc4c(c3)CCCC4)c2c1=O.
What is the InChIKey of butan-2-yl 2-[4-oxo-5-(5,6,7,8-tetrahydronaphthalen-2-yl)thieno[2,3-d]pyrimidin-3-yl]acetate?
The InChIKey is UWRWLECVNWALEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O3S/c1-3-14(2)27-19(25)11-24-13-23-21-20(22(24)26)18(12-28-21)17-9-8-15-6-4-5-7-16(15)10-17/h8-10,12-14H,3-7,11H2,1-2H3.
What are the key properties of butan-2-yl 2-[4-oxo-5-(5,6,7,8-tetrahydronaphthalen-2-yl)thieno[2,3-d]pyrimidin-3-yl]acetate?
butan-2-yl 2-[4-oxo-5-(5,6,7,8-tetrahydronaphthalen-2-yl)thieno[2,3-d]pyrimidin-3-yl]acetate has a molecular weight of 396.51 g/mol, XLogP of 4.35, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl 2-[4-oxo-5-(5,6,7,8-tetrahydronaphthalen-2-yl)thieno[2,3-d]pyrimidin-3-yl]acetate is sourced from PubChem (CID 44636659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).