2-[1-(1-propylimidazol-2-yl)sulfanylethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one

C18H18N4OS3 — CID 24629941

IUPAC2-[1-(1-propylimidazol-2-yl)sulfanylethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCCCn1ccnc1SC(C)c1nc2scc(-c3cccs3)c2c(=O)[nH]1
InChIInChI=1S/C18H18N4OS3/c1-3-7-22-8-6-19-18(22)26-11(2)15-20-16(23)14-12(10-25-17(14)21-15)13-5-4-9-24-13/h4-6,8-11H,3,7H2,1-2H3,(H,20,21,23)
InChIKeyAQLDYVUXQQEKKL-UHFFFAOYSA-N
MW402.57 g/mol
LogP5.17
Rot. Bonds6

About 2-[1-(1-propylimidazol-2-yl)sulfanylethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one

2-[1-(1-propylimidazol-2-yl)sulfanylethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 24629941) has the molecular formula C18H18N4OS3 and a molecular weight of 402.57 g/mol. Its IUPAC name is 2-[1-(1-propylimidazol-2-yl)sulfanylethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[1-(1-propylimidazol-2-yl)sulfanylethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID24629941
Molecular FormulaC18H18N4OS3
Molecular Weight402.57 g/mol
Exact Mass402.06
IUPAC Name2-[1-(1-propylimidazol-2-yl)sulfanylethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCCCn1ccnc1SC(C)c1nc2scc(-c3cccs3)c2c(=O)[nH]1
InChIInChI=1S/C18H18N4OS3/c1-3-7-22-8-6-19-18(22)26-11(2)15-20-16(23)14-12(10-25-17(14)21-15)13-5-4-9-24-13/h4-6,8-11H,3,7H2,1-2H3,(H,20,21,23)
InChIKeyAQLDYVUXQQEKKL-UHFFFAOYSA-N
XLogP5.17
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.57
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(1R)-1-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 7882505
2-[(1S)-1-(4-fluorophenyl)sulfanylethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 7152328
2-[1-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 112782058
2-[(1S)-1-(1-cyclopropyltetrazol-5-yl)sulfanylethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 9291616
2-[(1R)-1-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]ethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 135860138
2-[1-(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)ethylsulfanyl]-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
CID 112784893
2-[(1S)-1-(2,4-difluorophenyl)sulfanylethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 8784756
2-[1-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]ethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 46792446
2-[(1S)-1-(1-cyclohexyltetrazol-5-yl)sulfanylethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 41104023
2-[(1R)-1-(1-cyclohexyltetrazol-5-yl)sulfanylethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 41104025
[(1S)-1-(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] N,N-diethylcarbamodithioate
CID 8818849
2-[1-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 112784593

Frequently Asked Questions

What is the IUPAC name of 2-[1-(1-propylimidazol-2-yl)sulfanylethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[1-(1-propylimidazol-2-yl)sulfanylethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one (CID 24629941) is 2-[1-(1-propylimidazol-2-yl)sulfanylethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[1-(1-propylimidazol-2-yl)sulfanylethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[1-(1-propylimidazol-2-yl)sulfanylethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one is CCCn1ccnc1SC(C)c1nc2scc(-c3cccs3)c2c(=O)[nH]1.
What is the InChIKey of 2-[1-(1-propylimidazol-2-yl)sulfanylethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is AQLDYVUXQQEKKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4OS3/c1-3-7-22-8-6-19-18(22)26-11(2)15-20-16(23)14-12(10-25-17(14)21-15)13-5-4-9-24-13/h4-6,8-11H,3,7H2,1-2H3,(H,20,21,23).
What are the key properties of 2-[1-(1-propylimidazol-2-yl)sulfanylethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one?
2-[1-(1-propylimidazol-2-yl)sulfanylethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 402.57 g/mol, XLogP of 5.17, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1-propylimidazol-2-yl)sulfanylethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 24629941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).