3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione

C18H17N3O3S — CID 3236489

IUPAC3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione
SMILESO=C(CCn1c(=O)[nH]c2ccsc2c1=O)N1CCc2ccccc2C1
InChIInChI=1S/C18H17N3O3S/c22-15(20-8-5-12-3-1-2-4-13(12)11-20)6-9-21-17(23)16-14(7-10-25-16)19-18(21)24/h1-4,7,10H,5-6,8-9,11H2,(H,19,24)
InChIKeyQMMAFFRFNSGQOV-UHFFFAOYSA-N
MW355.42 g/mol
LogP1.73
Rot. Bonds3

About 3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione

3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione (PubChem CID 3236489) has the molecular formula C18H17N3O3S and a molecular weight of 355.42 g/mol. Its IUPAC name is 3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione
PubChem CID3236489
Molecular FormulaC18H17N3O3S
Molecular Weight355.42 g/mol
Exact Mass355.10
IUPAC Name3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione
SMILESO=C(CCn1c(=O)[nH]c2ccsc2c1=O)N1CCc2ccccc2C1
InChIInChI=1S/C18H17N3O3S/c22-15(20-8-5-12-3-1-2-4-13(12)11-20)6-9-21-17(23)16-14(7-10-25-16)19-18(21)24/h1-4,7,10H,5-6,8-9,11H2,(H,19,24)
InChIKeyQMMAFFRFNSGQOV-UHFFFAOYSA-N
XLogP1.73
TPSA75.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione with MolForge

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Related Compounds

Fen1-IN-5
CID 11611180
Fen1-IN-2
CID 11654052
6-phenyl-3-(prop-2-en-1-yl)-2-sulfanyl-3H,4H-thieno[3,2-d]pyrimidin-4-one
CID 2471294
3-(3-Methoxy-propyl)-1-(2-methyl-benzyl)-1H-thieno[3,2-d]pyrimidine-2,4-dione
CID 6486348
3-(3-Methoxy-propyl)-1-(3-methyl-benzyl)-1H-thieno[3,2-d]pyrimidine-2,4-dione
CID 6486354
3-(3-Methoxy-propyl)-1-(4-methyl-benzyl)-1H-thieno[3,2-d]pyrimidine-2,4-dione
CID 6486361
N-(2-aminophenyl)-4-((2,4-dioxo-1,2-dihydrothieno[3,2-d]pyrimidin-3(4H)-yl)methyl)benzamide
CID 10157327
N-(2-aminophenyl)-4-((1-ethyl-2,4-dioxo-1,2-dihydrothieno[3,2-d]pyrimidin-3(4H)-yl)methyl)benzamide
CID 10202306
3-benzyl-2-sulfanyl-3H,4H-thieno[3,2-d]pyrimidin-4-one
CID 2117383
3-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione
CID 3237000
2-Sulfanylidene-3-{[4-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)phenyl]methyl}-1H,2H,3H,4H-thieno[3,2-D]pyrimidin-4-one
CID 4194545
3-(2,4-dioxo-1,4-dihydrothieno[3,2-d]pyrimidin-3(2H)-yl)-N-(4-fluorobenzyl)propanamide
CID 4582299

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione?
The IUPAC name of 3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione (CID 3236489) is 3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione.
What is the SMILES notation for 3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione?
The canonical SMILES for 3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione is O=C(CCn1c(=O)[nH]c2ccsc2c1=O)N1CCc2ccccc2C1.
What is the InChIKey of 3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione?
The InChIKey is QMMAFFRFNSGQOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O3S/c22-15(20-8-5-12-3-1-2-4-13(12)11-20)6-9-21-17(23)16-14(7-10-25-16)19-18(21)24/h1-4,7,10H,5-6,8-9,11H2,(H,19,24).
What are the key properties of 3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione?
3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione has a molecular weight of 355.42 g/mol, XLogP of 1.73, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 3236489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).