2-[1-[5-(furan-2-yl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]ethylsulfanyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile

C22H18N4O2S2 — CID 78831205

IUPAC2-[1-[5-(furan-2-yl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]ethylsulfanyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCC(Sc1nc2c(cc1C#N)CCCC2)c1nc2scc(-c3ccco3)c2c(=O)[nH]1
InChIInChI=1S/C22H18N4O2S2/c1-12(30-21-14(10-23)9-13-5-2-3-6-16(13)24-21)19-25-20(27)18-15(11-29-22(18)26-19)17-7-4-8-28-17/h4,7-9,11-12H,2-3,5-6H2,1H3,(H,25,26,27)
InChIKeyPQUIITJLYUXRJG-UHFFFAOYSA-N
MW434.55 g/mol
LogP5.24
Rot. Bonds4

About 2-[1-[5-(furan-2-yl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]ethylsulfanyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile

2-[1-[5-(furan-2-yl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]ethylsulfanyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 78831205) has the molecular formula C22H18N4O2S2 and a molecular weight of 434.55 g/mol. Its IUPAC name is 2-[1-[5-(furan-2-yl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]ethylsulfanyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name2-[1-[5-(furan-2-yl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]ethylsulfanyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
PubChem CID78831205
Molecular FormulaC22H18N4O2S2
Molecular Weight434.55 g/mol
Exact Mass434.09
IUPAC Name2-[1-[5-(furan-2-yl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]ethylsulfanyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCC(Sc1nc2c(cc1C#N)CCCC2)c1nc2scc(-c3ccco3)c2c(=O)[nH]1
InChIInChI=1S/C22H18N4O2S2/c1-12(30-21-14(10-23)9-13-5-2-3-6-16(13)24-21)19-25-20(27)18-15(11-29-22(18)26-19)17-7-4-8-28-17/h4,7-9,11-12H,2-3,5-6H2,1H3,(H,25,26,27)
InChIKeyPQUIITJLYUXRJG-UHFFFAOYSA-N
XLogP5.24
TPSA95.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.55
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[5-(furan-2-yl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]ethylsulfanyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The IUPAC name of 2-[1-[5-(furan-2-yl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]ethylsulfanyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile (CID 78831205) is 2-[1-[5-(furan-2-yl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]ethylsulfanyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile.
What is the SMILES notation for 2-[1-[5-(furan-2-yl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]ethylsulfanyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The canonical SMILES for 2-[1-[5-(furan-2-yl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]ethylsulfanyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile is CC(Sc1nc2c(cc1C#N)CCCC2)c1nc2scc(-c3ccco3)c2c(=O)[nH]1.
What is the InChIKey of 2-[1-[5-(furan-2-yl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]ethylsulfanyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The InChIKey is PQUIITJLYUXRJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O2S2/c1-12(30-21-14(10-23)9-13-5-2-3-6-16(13)24-21)19-25-20(27)18-15(11-29-22(18)26-19)17-7-4-8-28-17/h4,7-9,11-12H,2-3,5-6H2,1H3,(H,25,26,27).
What are the key properties of 2-[1-[5-(furan-2-yl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]ethylsulfanyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
2-[1-[5-(furan-2-yl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]ethylsulfanyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 434.55 g/mol, XLogP of 5.24, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[5-(furan-2-yl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]ethylsulfanyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 78831205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).