3-[8-(thiophene-2-carbonyl)-6,7-dihydro-5H-imidazo[1,2-a]pyrimidin-2-yl]benzonitrile

C18H14N4OS — CID 53183389

IUPAC3-[8-(thiophene-2-carbonyl)-6,7-dihydro-5H-imidazo[1,2-a]pyrimidin-2-yl]benzonitrile
SMILESN#Cc1cccc(-c2cn3c(n2)N(C(=O)c2cccs2)CCC3)c1
InChIInChI=1S/C18H14N4OS/c19-11-13-4-1-5-14(10-13)15-12-21-7-3-8-22(18(21)20-15)17(23)16-6-2-9-24-16/h1-2,4-6,9-10,12H,3,7-8H2
InChIKeyBVKQWARFFPDPSD-UHFFFAOYSA-N
MW334.40 g/mol
LogP3.53
Rot. Bonds2

About 3-[8-(thiophene-2-carbonyl)-6,7-dihydro-5H-imidazo[1,2-a]pyrimidin-2-yl]benzonitrile

3-[8-(thiophene-2-carbonyl)-6,7-dihydro-5H-imidazo[1,2-a]pyrimidin-2-yl]benzonitrile (PubChem CID 53183389) has the molecular formula C18H14N4OS and a molecular weight of 334.40 g/mol. Its IUPAC name is 3-[8-(thiophene-2-carbonyl)-6,7-dihydro-5H-imidazo[1,2-a]pyrimidin-2-yl]benzonitrile.

Molecular Properties

Compound Name3-[8-(thiophene-2-carbonyl)-6,7-dihydro-5H-imidazo[1,2-a]pyrimidin-2-yl]benzonitrile
PubChem CID53183389
Molecular FormulaC18H14N4OS
Molecular Weight334.40 g/mol
Exact Mass334.09
IUPAC Name3-[8-(thiophene-2-carbonyl)-6,7-dihydro-5H-imidazo[1,2-a]pyrimidin-2-yl]benzonitrile
SMILESN#Cc1cccc(-c2cn3c(n2)N(C(=O)c2cccs2)CCC3)c1
InChIInChI=1S/C18H14N4OS/c19-11-13-4-1-5-14(10-13)15-12-21-7-3-8-22(18(21)20-15)17(23)16-6-2-9-24-16/h1-2,4-6,9-10,12H,3,7-8H2
InChIKeyBVKQWARFFPDPSD-UHFFFAOYSA-N
XLogP3.53
TPSA61.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[8-(thiophene-2-carbonyl)-6,7-dihydro-5H-imidazo[1,2-a]pyrimidin-2-yl]benzonitrile?
The IUPAC name of 3-[8-(thiophene-2-carbonyl)-6,7-dihydro-5H-imidazo[1,2-a]pyrimidin-2-yl]benzonitrile (CID 53183389) is 3-[8-(thiophene-2-carbonyl)-6,7-dihydro-5H-imidazo[1,2-a]pyrimidin-2-yl]benzonitrile.
What is the SMILES notation for 3-[8-(thiophene-2-carbonyl)-6,7-dihydro-5H-imidazo[1,2-a]pyrimidin-2-yl]benzonitrile?
The canonical SMILES for 3-[8-(thiophene-2-carbonyl)-6,7-dihydro-5H-imidazo[1,2-a]pyrimidin-2-yl]benzonitrile is N#Cc1cccc(-c2cn3c(n2)N(C(=O)c2cccs2)CCC3)c1.
What is the InChIKey of 3-[8-(thiophene-2-carbonyl)-6,7-dihydro-5H-imidazo[1,2-a]pyrimidin-2-yl]benzonitrile?
The InChIKey is BVKQWARFFPDPSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4OS/c19-11-13-4-1-5-14(10-13)15-12-21-7-3-8-22(18(21)20-15)17(23)16-6-2-9-24-16/h1-2,4-6,9-10,12H,3,7-8H2.
What are the key properties of 3-[8-(thiophene-2-carbonyl)-6,7-dihydro-5H-imidazo[1,2-a]pyrimidin-2-yl]benzonitrile?
3-[8-(thiophene-2-carbonyl)-6,7-dihydro-5H-imidazo[1,2-a]pyrimidin-2-yl]benzonitrile has a molecular weight of 334.40 g/mol, XLogP of 3.53, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-(thiophene-2-carbonyl)-6,7-dihydro-5H-imidazo[1,2-a]pyrimidin-2-yl]benzonitrile is sourced from PubChem (CID 53183389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).